Canonical Smiles : CC1=CC2C(CCC(=C)C2C3C1(C(=O)C=C(C3=O)C)O)C(=C)C
Inchi Key : DXRLKDVUUVHSLL-YIKHDQCASA-N
IUPAC : (4bS,8R,8aS)-10a-hydroxy-3,10-dimethyl-5-methylidene-8-prop-1-en-2-yl-4a,4b,6,7,8,8a-hexahydrophenanthrene-1,4-dione
Pubchem ID : 101569746
Smiles : C=C(C)C1CCC(=C)C2C1=CC(C)C1(O)C(=O)C=C(C)C(=O)C21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.17
Volume : 339.359
Density : 0.92
nHA : 3
nHD : 1
nRot : 1
nRing : 3
Max Ring : 14
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 5
TPSA : 54.37
logS : -4.043
logP: 3.124
logD7.4 : 2.476
ABSORPTION
Caco-2 Permeability : -4.549
MDCK Permeability : 0.000024025
Pgp-inhibitor : 0.008
Pgp-substrate : 0.002
HIA : 0.02
F20% : 0.821
F30% : 0.021
DISTRIBUTION
PPB : 0.810337
VD : 1.876
BBB Penetration : 0.378
Fu : 0.0991425
METABOLISM
CYP 1A2 inhibitor : 0.061
CYP 1A2 substrate : 0.758
CYP 2C19 inhibitor : 0.153
CYP 2C19 substrate : 0.814
CYP 2C9 inhibitor : 0.047
CYP 2C9 substrate : 0.102
CYP 2D6 inhibitor : 0.04
CYP 2D6 substrate : 0.278
CYP 3A4 inhibitor : 0.331
CYP 3A4 substrate : 0.352
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MEDICINAL CHEMISTRY
QED : 0.757
SAscore : 5.059
Fsp : 0.5
MCE-18 : 54.267
NPscore : 2.12
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.103
DILI : 0.484
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.692
FDAMDD : 0.901
Skin Sensitization : 0.024
Carcinogencity : 0.796
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.976
Bioconcentration Factor : 1.737
IGC50 : 4.044
LC50FM : 6.995
LC50DM : 6.718
NR-AR : 0.001
NR-AR-LBD: 0.01
NR-AhR : 0.493
NR-Aromatase : 0.158
NR-ER : 0.052
NR-ER-LBD : 0.565
NR-PPAR-gamma : 0.051
SR-ARE : 0.661
SR-ATAD5 : 0.112
SR-HSE : 0.745
SR-MMP : 0.777
SR-p53 : 0.762
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.056
t1/2 : 0.013
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