Canonical Smiles : Cc1(C2Cc=C3C(C2(Ccc1=O)C)Ccc4(C3(Ccc4C5Cc(Oc5O)C6C(O6)(C)C)C)C)C
Inchi Key : Zwxpndutgnvqeu-Uhfffaoysa-N
IUPAC : 17-[5-(3,3-Dimethyloxiran-2-Yl)-2-Hydroxyoxolan-3-Yl]-4,4,10,13,14-Pentamethyl-1,2,5,6,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One
Pubchem ID : 99981
Smiles : CC1(C)OC1C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CCC23C)C(O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.34
Volume : 505.985
Density : 0.93
nHA : 4
nHD : 1
nRot : 2
nRing : 6
Max Ring : 17
nHet: 4
fChar : 0
nRig : 29
Flexibility : 0.069
Stereo Centers : 10
TPSA : 59.06
logS : -5.171
logP: 5.284
logD7.4 : 4.752
ABSORPTION
Caco-2 Permeability : -4.976
MDCK Permeability : 0.0000127499
Pgp-inhibitor : 0.926
Pgp-substrate : 0
HIA : 0.011
F20% : 0.057
F30% : 0.913
DISTRIBUTION
PPB : 0.968965
VD : 1.74
BBB Penetration : 0.919
Fu : 0.0358178
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.499
CYP 2C19 inhibitor : 0.044
CYP 2C19 substrate : 0.97
CYP 2C9 inhibitor : 0.114
CYP 2C9 substrate : 0.168
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.834
CYP 3A4 inhibitor : 0.189
CYP 3A4 substrate : 0.659
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MEDICINAL CHEMISTRY
QED : 0.393
SAscore : 5.076
Fsp : 0.9
MCE-18 : 113.474
NPscore : 3.606
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.246
DILI : 0.036
AMES Toxicity : 0.043
Rat Oral Acute Toxicity : 0.321
FDAMDD : 0.69
Skin Sensitization : 0.012
Carcinogencity : 0.167
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.978
Bioconcentration Factor : 2.724
IGC50 : 4.856
LC50FM : 6.152
LC50DM : 6
NR-AR : 0.008
NR-AR-LBD: 0.028
NR-AhR : 0
NR-Aromatase : 0.775
NR-ER : 0.35
NR-ER-LBD : 0.877
NR-PPAR-gamma : 0.168
SR-ARE : 0.115
SR-ATAD5 : 0.006
SR-HSE : 0.031
SR-MMP : 0.908
SR-p53 : 0.026
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.006
t1/2 : 0.055
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