Canonical Smiles : Ccc(C=Cc(C)C1Ccc2C1(Ccc3C2=Ccc4C3(Ccc(C4)Oc(=O)C)C)C)C(C)C
Inchi Key : Vqlulfbgtfjdeb-Wmekxsqasa-N
IUPAC : [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5-Ethyl-6-Methylhept-3-En-2-Yl]-10,13-Dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Acetate
Pubchem ID : 14237817
Smiles : CCC(C=CC(C)C1CCC2C3=CCC4CC(OC(C)=O)CCC4(C)C3CCC21C)C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.38
Volume : 520.177
Density : 0.874
nHA : 2
nHD : 0
nRot : 7
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.318
Stereo Centers : 9
TPSA : 26.3
logS : -7.248
logP: 7.506
logD7.4 : 6.37
ABSORPTION
Caco-2 Permeability : -4.602
MDCK Permeability : 0.00000826429
Pgp-inhibitor : 0.117
Pgp-substrate : 0
HIA : 0.007
F20% : 0.033
F30% : 0.526
DISTRIBUTION
PPB : 0.992431
VD : 1.675
BBB Penetration : 0.803
Fu : 0.0131181
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.246
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.886
CYP 2C9 inhibitor : 0.107
CYP 2C9 substrate : 0.155
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.499
CYP 3A4 inhibitor : 0.437
CYP 3A4 substrate : 0.634
|
|
MEDICINAL CHEMISTRY
QED : 0.297
SAscore : 4.755
Fsp : 0.839
MCE-18 : 70.737
NPscore : 2.675
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 : 0.004
H-HT : 0.013
DILI : 0.107
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.648
Skin Sensitization : 0.017
Carcinogencity : 0.029
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.647
Bioconcentration Factor : 3.469
IGC50 : 5.499
LC50FM : 6.614
LC50DM : 6.843
NR-AR : 0.003
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.004
NR-ER : 0.236
NR-ER-LBD : 0.944
NR-PPAR-gamma : 0.021
SR-ARE : 0.046
SR-ATAD5 : 0.001
SR-HSE : 0.097
SR-MMP : 0.918
SR-p53 : 0.02
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 : 8.825
t1/2 : 0.008
|