Canonical Smiles : CC(CC(C(C(C)(C)O)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
Inchi Key : HNOSJVWYGXOFRP-UNPOXIGHSA-N
IUPAC : (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 15558616
Smiles : CC(CC(O)C(O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 490.37
Volume : 531.888
Density : 0.922
nHA : 5
nHD : 4
nRot : 5
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 9
TPSA : 97.99
logS : -3.966
logP: 3.452
logD7.4 : 3.731
ABSORPTION
Caco-2 Permeability : -4.927
MDCK Permeability : 0.0000131233
Pgp-inhibitor : 0.811
Pgp-substrate : 0.023
HIA : 0.043
F20% : 0.139
F30% : 0.59
DISTRIBUTION
PPB : 0.934209
VD : 0.987
BBB Penetration : 0.953
Fu : 0.0371299
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.371
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.95
CYP 2C9 inhibitor : 0.067
CYP 2C9 substrate : 0.777
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.288
CYP 3A4 inhibitor : 0.243
CYP 3A4 substrate : 0.487
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MEDICINAL CHEMISTRY
QED : 0.415
SAscore : 5.137
Fsp : 0.9
MCE-18 : 89.684
NPscore : 3.282
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.216
DILI : 0.03
AMES Toxicity : 0.039
Rat Oral Acute Toxicity : 0.149
FDAMDD : 0.447
Skin Sensitization : 0.007
Carcinogencity : 0.04
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.936
Bioconcentration Factor : 0.687
IGC50 : 3.721
LC50FM : 3.776
LC50DM : 4.789
NR-AR : 0.017
NR-AR-LBD: 0.009
NR-AhR : 0.001
NR-Aromatase : 0.737
NR-ER : 0.255
NR-ER-LBD : 0.126
NR-PPAR-gamma : 0.052
SR-ARE : 0.113
SR-ATAD5 : 0.003
SR-HSE : 0.019
SR-MMP : 0.948
SR-p53 : 0.006
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 : 8.612
t1/2 : 0.122
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