Canonical Smiles : Cc12Ccc3C(C1Ccc2C(=O)Nc(C)(C)C#N)Ccc4C3(C=Cc(=O)N4)C
Inchi Key : Oesnkoktkjvmir-Wsbqpabssa-N
IUPAC : (1S,3As,3Bs,5Ar,9Ar,9Bs,11As)-N-(2-Cyanopropan-2-Yl)-9A,11A-Dimethyl-7-Oxo-1,2,3,3A,3B,4,5,5A,6,9B,10,11-Dodecahydroindeno[5,4-F]Quinoline-1-Carboxamide
Pubchem ID : 9821402
Smiles : CC(C)(C#N)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 383.26
Volume : 409.527
Density : 0.936
nHA : 5
nHD : 2
nRot : 3
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 23
Flexibility : 0.13
Stereo Centers : 7
TPSA : 81.99
logS : -4.673
logP: 2.654
logD7.4 : 3.349
ABSORPTION
Caco-2 Permeability : -4.853
MDCK Permeability : 0.0000896722
Pgp-inhibitor : 0.472
Pgp-substrate : 0
HIA : 0.008
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.841422
VD : 0.72
BBB Penetration : 0.559
Fu : 0.147188
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.822
CYP 2C19 inhibitor : 0.493
CYP 2C19 substrate : 0.526
CYP 2C9 inhibitor : 0.228
CYP 2C9 substrate : 0.145
CYP 2D6 inhibitor : 0.118
CYP 2D6 substrate : 0.149
CYP 3A4 inhibitor : 0.885
CYP 3A4 substrate : 0.736
|
|
MEDICINAL CHEMISTRY
QED : 0.767
SAscore : 4.589
Fsp : 0.783
MCE-18 : 73.756
NPscore : 1.677
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.229
DILI : 0.092
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.957
FDAMDD : 0.936
Skin Sensitization : 0.169
Carcinogencity : 0.722
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.981
Bioconcentration Factor : 0.192
IGC50 : 2.279
LC50FM : 3.929
LC50DM : 4.147
NR-AR : 0.003
NR-AR-LBD: 0.021
NR-AhR : 0.001
NR-Aromatase : 0.007
NR-ER : 0.087
NR-ER-LBD : 0.62
NR-PPAR-gamma : 0.054
SR-ARE : 0.328
SR-ATAD5 : 0.02
SR-HSE : 0.401
SR-MMP : 0.836
SR-p53 : 0.32
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.367
t1/2 : 0.328
|