Canonical Smiles : Cc(Ccc=C(C)C)C1C(Cc2(C1(Ccc3C2=Ccc4C3(Ccc(=O)C4(C)C)C)C)C)O
Inchi Key : Yorjefoaaxjwis-Qoxwjfhwsa-N
IUPAC : (5R,9R,10R,13S,14S,16S,17S)-16-Hydroxy-4,4,10,13,14-Pentamethyl-17-[(2R)-6-Methylhept-5-En-2-Yl]-1,2,5,6,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One
Pubchem ID : 44567124
Smiles : CC(C)=CCCC(C)C1C(O)CC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 440.37
Volume : 502.881
Density : 0.876
nHA : 2
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 8
TPSA : 37.3
logS : -6.105
logP: 7.105
logD7.4 : 5.676
ABSORPTION
Caco-2 Permeability : -4.832
MDCK Permeability : 0.00000926769
Pgp-inhibitor : 0.267
Pgp-substrate : 0
HIA : 0.014
F20% : 0.922
F30% : 0.903
DISTRIBUTION
PPB : 0.99491
VD : 1.536
BBB Penetration : 0.987
Fu : 0.0230329
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.585
CYP 2C19 inhibitor : 0.1
CYP 2C19 substrate : 0.969
CYP 2C9 inhibitor : 0.197
CYP 2C9 substrate : 0.859
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.388
CYP 3A4 inhibitor : 0.527
CYP 3A4 substrate : 0.652
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MEDICINAL CHEMISTRY
QED : 0.459
SAscore : 4.818
Fsp : 0.833
MCE-18 : 80.291
NPscore : 3.745
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 : 0.005
H-HT : 0.442
DILI : 0.022
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.375
FDAMDD : 0.632
Skin Sensitization : 0.013
Carcinogencity : 0.133
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.976
Bioconcentration Factor : 2.978
IGC50 : 4.716
LC50FM : 6.028
LC50DM : 6.274
NR-AR : 0.005
NR-AR-LBD: 0.013
NR-AhR : 0
NR-Aromatase : 0.586
NR-ER : 0.274
NR-ER-LBD : 0.844
NR-PPAR-gamma : 0.079
SR-ARE : 0.1
SR-ATAD5 : 0.004
SR-HSE : 0.143
SR-MMP : 0.894
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 2
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 : 19.701
t1/2 : 0.024
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