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Basic Information
Structure
ID
TCMI05983
Ingredient name
14b-Pregnan
Formula
C21H36
PubChem CID
53978279
InChIKey
JWMFYGXQPXQEEM-TVYRZLTBSA-N
IUPAC name
(8S,9S,10S,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Canonical SMILES
CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
Isomeric SMILES
CC[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
288.519
Volume
337.546
Density
0.854
nHA
0
nHD
0
nRot
1
nRing
4
MaxRing
17
nHet
0
Eye Irritation
0.874
fChar
0
nRig
20
Flexibility
0.05
Stereo Centers
7
TPSA
0
logS
-7.0
logP
logD
6.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
288.519
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.52
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.921
H-HT
0.182
DILI
0.768
AMES
0.01
Rat Oral Acute Toxicity
0.076
FDAMDD
0.157
Skin Sensitization
0.97
Carcinogencity
0.132
Eye Corrosion
0.995
Eye Irritation
0.874
Respiratory Toxicity
0.889
Bioconcentration Factors
2.508
IGC50
5.019
LC50FM
LC50DM
5.685
NR-AR
0.507
NR-AR-LBD
0.43
NR-AhR
0
NR-Aromatase
0.126
NR-ER
0.438
NR-ER-LBD
0.769
NR-PPAR-gamma
0.013
SR-ARE
0.063
SR-ATAD5
0.012
SR-HSE
0.126
SR-MMP
0.535
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17974
Pancreatitis, chronic
1.0010659882e-06
TCMD19461
Primary Myelofibrosis
1.0014995406e-11
TCMD14359
Marinesco-Sjogren syndrome
1.0026136777e-05
TCMD16307
Nephritis, Tubulointerstitial
1.0033164580e-02
TCMD00770
Adrenal Carcinoma
1.0048036290e-10
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