Canonical Smiles : Cc1Ccc2=C1C=Nc=C2C
Inchi Key : Zhqqriuylmxdpp-Zetcqymhsa-N
IUPAC : (7S)-4,7-Dimethyl-6,7-Dihydro-5H-Cyclopenta[C]Pyridine
Pubchem ID : 68231
Smiles : Cc1cncc2c1CCC2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 147.1
Volume : 167.491
Density : 0.878
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 9
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 1
TPSA : 12.89
logS : -2.071
logP: 2.678
logD7.4 : 2.281
ABSORPTION
Caco-2 Permeability : -4.475
MDCK Permeability : 0.0000285197
Pgp-inhibitor : 0.001
Pgp-substrate : 0.005
HIA : 0.003
F20% : 0.709
F30% : 0.952
DISTRIBUTION
PPB : 0.825597
VD : 1.693
BBB Penetration : 0.972
Fu : 0.152602
METABOLISM
CYP 1A2 inhibitor : 0.915
CYP 1A2 substrate : 0.92
CYP 2C19 inhibitor : 0.443
CYP 2C19 substrate : 0.874
CYP 2C9 inhibitor : 0.162
CYP 2C9 substrate : 0.805
CYP 2D6 inhibitor : 0.053
CYP 2D6 substrate : 0.904
CYP 3A4 inhibitor : 0.762
CYP 3A4 substrate : 0.612
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MEDICINAL CHEMISTRY
QED : 0.549
SAscore : 3.213
Fsp : 0.5
MCE-18 : 34
NPscore : 1.105
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.062
H-HT : 0.351
DILI : 0.23
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.354
FDAMDD : 0.849
Skin Sensitization : 0.833
Carcinogencity : 0.122
Eye Corrosion : 0.016
Eye Irritation : 0.507
Respiratory Toxicity : 0.862
Bioconcentration Factor : 1.607
IGC50 : 3.445
LC50FM : 3.76
LC50DM : 4.126
NR-AR : 0.051
NR-AR-LBD: 0.003
NR-AhR : 0.228
NR-Aromatase : 0.824
NR-ER : 0.072
NR-ER-LBD : 0.19
NR-PPAR-gamma : 0.008
SR-ARE : 0.029
SR-ATAD5 : 0.008
SR-HSE : 0.055
SR-MMP : 0.053
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.859
t1/2 : 0.586
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