Canonical Smiles : CC(CC(C)C(C)(C)C(=C)C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C
Inchi Key : CGINCLVPUDBIKV-ODYVEBTQSA-N
IUPAC : (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4,5,5,6-tetramethylhept-6-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 101316920
Smiles : C=C(C)C(C)(C)C(C)CC(C)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.43
Volume : 548.615
Density : 0.854
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 9
TPSA : 20.23
logS : -6.693
logP: 8.264
logD7.4 : 6.278
ABSORPTION
Caco-2 Permeability : -4.863
MDCK Permeability : 0.00000683372
Pgp-inhibitor : 0.373
Pgp-substrate : 0
HIA : 0.03
F20% : 0.868
F30% : 0.846
DISTRIBUTION
PPB : 0.995885
VD : 2.718
BBB Penetration : 0.706
Fu : 0.0182448
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.569
CYP 2C19 inhibitor : 0.067
CYP 2C19 substrate : 0.975
CYP 2C9 inhibitor : 0.087
CYP 2C9 substrate : 0.591
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.851
CYP 3A4 inhibitor : 0.271
CYP 3A4 substrate : 0.729
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MEDICINAL CHEMISTRY
QED : 0.399
SAscore : 5.028
Fsp : 0.879
MCE-18 : 86.935
NPscore : 3.021
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 : 0.004
H-HT : 0.09
DILI : 0.024
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.144
FDAMDD : 0.722
Skin Sensitization : 0.038
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.124
Respiratory Toxicity : 0.781
Bioconcentration Factor : 3.336
IGC50 : 5.469
LC50FM : 6.833
LC50DM : 6.544
NR-AR : 0.003
NR-AR-LBD: 0.012
NR-AhR : 0
NR-Aromatase : 0.439
NR-ER : 0.32
NR-ER-LBD : 0.96
NR-PPAR-gamma : 0.019
SR-ARE : 0.198
SR-ATAD5 : 0.001
SR-HSE : 0.08
SR-MMP : 0.895
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.464
t1/2 : 0.004
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