Canonical Smiles : CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C
Inchi Key : VEVKLOLYYQLRRV-UHFFFAOYSA-N
IUPAC : 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Pubchem ID : 604937
Smiles : C=C(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(=O)C(C)(C)C3CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.37
Volume : 488.171
Density : 0.869
nHA : 1
nHD : 0
nRot : 1
nRing : 5
Max Ring : 21
nHet: 1
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 9
TPSA : 17.07
logS : -6.546
logP: 7.01
logD7.4 : 5.502
ABSORPTION
Caco-2 Permeability : -5.076
MDCK Permeability : 0.00000748468
Pgp-inhibitor : 0.335
Pgp-substrate : 0
HIA : 0.012
F20% : 0.751
F30% : 0.963
DISTRIBUTION
PPB : 0.985488
VD : 1.552
BBB Penetration : 0.455
Fu : 0.0233277
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.656
CYP 2C19 inhibitor : 0.07
CYP 2C19 substrate : 0.98
CYP 2C9 inhibitor : 0.1
CYP 2C9 substrate : 0.711
CYP 2D6 inhibitor : 0.048
CYP 2D6 substrate : 0.902
CYP 3A4 inhibitor : 0.177
CYP 3A4 substrate : 0.566
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.604
Fsp : 0.9
MCE-18 : 99.965
NPscore : 2.581
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.316
DILI : 0.023
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.14
FDAMDD : 0.857
Skin Sensitization : 0.043
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.388
Respiratory Toxicity : 0.959
Bioconcentration Factor : 2.941
IGC50 : 5.342
LC50FM : 6.712
LC50DM : 6.615
NR-AR : 0.014
NR-AR-LBD: 0.055
NR-AhR : 0
NR-Aromatase : 0.482
NR-ER : 0.292
NR-ER-LBD : 0.856
NR-PPAR-gamma : 0.072
SR-ARE : 0.084
SR-ATAD5 : 0.005
SR-HSE : 0.089
SR-MMP : 0.601
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 19.214
t1/2 : 0.034
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