Canonical Smiles : Cc1(C(C(Cc2C1=Ccc3C2(C(=O)Cc4(C3(Cc(C4C(C)(C(=O)Ccc(C)(C)O)O)O)C)C)C)O)O)C
Inchi Key : Vvbwbgoeavgftn-Syjgcrhzsa-N
IUPAC : (2R,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-Dihydroxy-6-Methyl-3-Oxoheptan-2-Yl]-2,3,16-Trihydroxy-4,4,9,13,14-Pentamethyl-1,2,3,7,8,10,12,15,16,17-Decahydrocyclopenta[A]Phenanthren-11-One
Pubchem ID : 441822
Smiles : CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 520.34
Volume : 546.832
Density : 0.952
nHA : 7
nHD : 5
nRot : 5
nRing : 4
Max Ring : 17
nHet: 7
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 10
TPSA : 135.29
logS : -3.962
logP: 2.096
logD7.4 : 2.354
ABSORPTION
Caco-2 Permeability : -4.973
MDCK Permeability : 0.0000124195
Pgp-inhibitor : 0.504
Pgp-substrate : 0.077
HIA : 0.589
F20% : 0.062
F30% : 0.234
DISTRIBUTION
PPB : 0.698844
VD : 0.733
BBB Penetration : 0.963
Fu : 0.203017
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.249
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.866
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.741
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.126
CYP 3A4 inhibitor : 0.486
CYP 3A4 substrate : 0.191
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MEDICINAL CHEMISTRY
QED : 0.352
SAscore : 5.402
Fsp : 0.867
MCE-18 : 97.5
NPscore : 2.994
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.23
DILI : 0.032
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.913
FDAMDD : 0.179
Skin Sensitization : 0.007
Carcinogencity : 0.336
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.92
Bioconcentration Factor : 0.178
IGC50 : 1.511
LC50FM : 2.12
LC50DM : 4.746
NR-AR : 0.023
NR-AR-LBD: 0.02
NR-AhR : 0.008
NR-Aromatase : 0.853
NR-ER : 0.132
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.026
SR-ARE : 0.173
SR-ATAD5 : 0.016
SR-HSE : 0.008
SR-MMP : 0.949
SR-p53 : 0.016
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 : 1
EXCRETION
CL : 6.696
t1/2 : 0.216
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