Canonical Smiles : C[C@H](Ccc(=C(C)C)C)[C@H]1Cc[C@@]2([C@@]1(Cc=C3C2Cc[C@@H]4[C@@]3(Cc[C@@H](C4(C)C)O)C)C)C
Inchi Key : Rryhvrafxqqacg-Ofwlwucksa-N
IUPAC : (3S,5R,10S,13R,14S,17R)-17-[(2R)-5,6-Dimethylhept-5-En-2-Yl]-4,4,10,13,14-Pentamethyl-2,3,5,6,7,8,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Pubchem ID : 157009885
Smiles : CC(C)=C(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 440.4
Volume : 514.023
Density : 0.857
nHA : 1
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 8
TPSA : 20.23
logS : -6.977
logP: 8.739
logD7.4 : 6.171
ABSORPTION
Caco-2 Permeability : -4.878
MDCK Permeability : 0.0000115584
Pgp-inhibitor : 0.344
Pgp-substrate : 0
HIA : 0.005
F20% : 0.997
F30% : 0.958
DISTRIBUTION
PPB : 0.95814
VD : 2.671
BBB Penetration : 0.088
Fu : 0.015301
METABOLISM
CYP 1A2 inhibitor : 0.049
CYP 1A2 substrate : 0.35
CYP 2C19 inhibitor : 0.098
CYP 2C19 substrate : 0.96
CYP 2C9 inhibitor : 0.172
CYP 2C9 substrate : 0.368
CYP 2D6 inhibitor : 0.088
CYP 2D6 substrate : 0.219
CYP 3A4 inhibitor : 0.515
CYP 3A4 substrate : 0.681
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MEDICINAL CHEMISTRY
QED : 0.433
SAscore : 4.748
Fsp : 0.871
MCE-18 : 80.552
NPscore : 3.3
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 : 0.096
H-HT : 0.133
DILI : 0.026
AMES Toxicity : 0.001
Rat Oral Acute Toxicity : 0.317
FDAMDD : 0.873
Skin Sensitization : 0.416
Carcinogencity : 0.026
Eye Corrosion : 0.179
Eye Irritation : 0.137
Respiratory Toxicity : 0.815
Bioconcentration Factor : 3.225
IGC50 : 5.199
LC50FM : 6.735
LC50DM : 6.705
NR-AR : 0.04
NR-AR-LBD: 0.283
NR-AhR : 0
NR-Aromatase : 0.271
NR-ER : 0.178
NR-ER-LBD : 0.686
NR-PPAR-gamma : 0.098
SR-ARE : 0.278
SR-ATAD5 : 0.023
SR-HSE : 0.139
SR-MMP : 0.883
SR-p53 : 0.185
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 : 13.965
t1/2 : 0.014
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