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Basic Information
Basic Information
Structure Compound Image
ID TCMI16949
Ingredient name angiotensin II
Formula C50H71N13O12
PubChem CID 172198
InChIKey CZGUSIXMZVURDU-JZXHSEFVSA-N
IUPAC name (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N
Isomeric SMILES CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 1046.2 Volume 1040.114 Density 1.005
nHA 25 nHD 16 nRot 31
nRing 4 MaxRing 6 nHet 25
Eye Irritation 0.009 fChar 0 nRig 32
Flexibility 0.969 Stereo Centers 9 TPSA 427.28
logS -3.0 logP logD 1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 1046.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 25 Yes
Number of Hydrogen Bond Donors (NumHDonors) 16 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 31 Yes
Quantitative estimation of drug-likeness  :  0.027
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 1 DILI 0.957
AMES 0.001 Rat Oral Acute Toxicity 0.024 FDAMDD 0.229
Skin Sensitization 0.3 Carcinogencity 0.118 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.958 Bioconcentration Factors -0.464
IGC50 3.581 LC50FM LC50DM 4.272
NR-AR 0.015 NR-AR-LBD 0.003 NR-AhR 0.025
NR-Aromatase 0.002 NR-ER 0.408 NR-ER-LBD 0.756
NR-PPAR-gamma 0.002 SR-ARE 0.15 SR-ATAD5 0.001
SR-HSE 0 SR-MMP 0.072
Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD13727 Lyme Disease 1.0009857577e-03
TCMD19395 Primary cholangiocarcinoma of intrahepatic biliary tract 1.0053962604e-07
TCMD22440 Stomatitis 1.0063705951e-02
TCMD18290 Pelger-Huet Anomaly 1.0071448439e-04
TCMD07617 Endometrial Neoplasms 1.0127687164e-03
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