Canonical Smiles : Cc(C)Cccc(C)C1Ccc2(C1(Ccc3=C2Ccc4C3(Ccc(C4(C)C)Oc(=O)C)C)C)C
Inchi Key : Varrugkchmywet-Vbgfmngasa-N
IUPAC : [(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-Pentamethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Acetate
Pubchem ID : 11762454
Smiles : CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.41
Volume : 540.11
Density : 0.871
nHA : 2
nHD : 0
nRot : 7
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0.333
Stereo Centers : 7
TPSA : 26.3
logS : -6.988
logP: 8.101
logD7.4 : 6.197
ABSORPTION
Caco-2 Permeability : -4.828
MDCK Permeability : 0.00000883028
Pgp-inhibitor : 0.882
Pgp-substrate : 0
HIA : 0.007
F20% : 0.615
F30% : 0.881
DISTRIBUTION
PPB : 0.966543
VD : 2.588
BBB Penetration : 0.127
Fu : 0.0131181
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.415
CYP 2C19 inhibitor : 0.084
CYP 2C19 substrate : 0.979
CYP 2C9 inhibitor : 0.084
CYP 2C9 substrate : 0.818
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.144
CYP 3A4 inhibitor : 0.293
CYP 3A4 substrate : 0.727
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MEDICINAL CHEMISTRY
QED : 0.286
SAscore : 4.486
Fsp : 0.906
MCE-18 : 79.738
NPscore : 2.921
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 : 0.008
H-HT : 0.15
DILI : 0.293
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.512
Skin Sensitization : 0.07
Carcinogencity : 0.013
Eye Corrosion : 0.004
Eye Irritation : 0.119
Respiratory Toxicity : 0.747
Bioconcentration Factor : 2.727
IGC50 : 5.306
LC50FM : 6.426
LC50DM : 6.312
NR-AR : 0.316
NR-AR-LBD: 0.016
NR-AhR : 0
NR-Aromatase : 0.399
NR-ER : 0.276
NR-ER-LBD : 0.911
NR-PPAR-gamma : 0.356
SR-ARE : 0.151
SR-ATAD5 : 0.001
SR-HSE : 0.065
SR-MMP : 0.354
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.932
t1/2 : 0.007
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