Canonical Smiles : CC(=O)OC1CCC2(C3CCC4(C(C3C=C2C1)CCC4=O)C)C
Inchi Key : QMCLGDBCODWMRX-UHFFFAOYSA-N
IUPAC : (3a,5b-dimethyl-3-oxo-2,4,5,5a,6,7,8,9,10a,10b-decahydro-1H-cyclopenta[a]fluoren-8-yl) acetate
Pubchem ID : 254885
Smiles : CC(=O)OC1CCC2(C)C(=CC3C4CCC(=O)C4(C)CCC32)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 316.2
Volume : 338.712
Density : 0.934
nHA : 3
nHD : 0
nRot : 2
nRing : 4
Max Ring : 16
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0.095
Stereo Centers : 6
TPSA : 43.37
logS : -4.124
logP: 2.907
logD7.4 : 3.199
ABSORPTION
Caco-2 Permeability : -4.656
MDCK Permeability : 0.0000235102
Pgp-inhibitor : 0.837
Pgp-substrate : 0
HIA : 0.004
F20% : 0.015
F30% : 0.082
DISTRIBUTION
PPB : 0.923332
VD : 0.938
BBB Penetration : 0.63
Fu : 0.0341877
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.394
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0.072
CYP 2C9 substrate : 0.501
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.777
CYP 3A4 inhibitor : 0.47
CYP 3A4 substrate : 0.552
|
|
MEDICINAL CHEMISTRY
QED : 0.541
SAscore : 4.148
Fsp : 0.8
MCE-18 : 68.056
NPscore : 2.163
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.22
DILI : 0.231
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.738
FDAMDD : 0.827
Skin Sensitization : 0.017
Carcinogencity : 0.916
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.446
Bioconcentration Factor : 0.74
IGC50 : 2.611
LC50FM : 2.868
LC50DM : 4.358
NR-AR : 0.724
NR-AR-LBD: 0.497
NR-AhR : 0.004
NR-Aromatase : 0.12
NR-ER : 0.168
NR-ER-LBD : 0.814
NR-PPAR-gamma : 0.838
SR-ARE : 0.184
SR-ATAD5 : 0.033
SR-HSE : 0.1
SR-MMP : 0.765
SR-p53 : 0.399
Acute/Aquatic Toxicity Rule : 1
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 : 8.168
t1/2 : 0.266
|