Canonical Smiles : Cc(Cc(C=C(C)C)O)C1Ccc2(C1(Ccc3C2=Cc(=O)C4C3(Ccc(=O)C4(C)C)C)C)C
Inchi Key : Odbxxarccqczqp-Ayopcdfhsa-N
IUPAC : (5R,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-Hydroxy-6-Methylhept-5-En-2-Yl]-4,4,10,13,14-Pentamethyl-2,5,9,11,12,15,16,17-Octahydro-1H-Cyclopenta[A]Phenanthrene-3,6-Dione
Pubchem ID : 15507867
Smiles : CC(C)=CC(O)CC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1C(=O)C3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.34
Volume : 509.035
Density : 0.893
nHA : 3
nHD : 1
nRot : 4
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 7
TPSA : 54.37
logS : -5.238
logP: 5.252
logD7.4 : 4.811
ABSORPTION
Caco-2 Permeability : -5.139
MDCK Permeability : 0.0000124528
Pgp-inhibitor : 0.455
Pgp-substrate : 0.008
HIA : 0.025
F20% : 0.943
F30% : 0.956
DISTRIBUTION
PPB : 0.961135
VD : 1.115
BBB Penetration : 0.904
Fu : 0.0186196
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.776
CYP 2C19 inhibitor : 0.163
CYP 2C19 substrate : 0.971
CYP 2C9 inhibitor : 0.284
CYP 2C9 substrate : 0.797
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.115
CYP 3A4 inhibitor : 0.611
CYP 3A4 substrate : 0.904
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MEDICINAL CHEMISTRY
QED : 0.473
SAscore : 5.049
Fsp : 0.8
MCE-18 : 81.889
NPscore : 3.058
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 : 0.006
H-HT : 0.266
DILI : 0.155
AMES Toxicity : 0.242
Rat Oral Acute Toxicity : 0.546
FDAMDD : 0.196
Skin Sensitization : 0.052
Carcinogencity : 0.122
Eye Corrosion : 0.003
Eye Irritation : 0.136
Respiratory Toxicity : 0.977
Bioconcentration Factor : 1.305
IGC50 : 4.368
LC50FM : 6.094
LC50DM : 5.863
NR-AR : 0.215
NR-AR-LBD: 0.053
NR-AhR : 0.004
NR-Aromatase : 0.712
NR-ER : 0.074
NR-ER-LBD : 0.699
NR-PPAR-gamma : 0.898
SR-ARE : 0.116
SR-ATAD5 : 0.004
SR-HSE : 0.273
SR-MMP : 0.941
SR-p53 : 0.007
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 : 14.606
t1/2 : 0.104
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