Canonical Smiles : Cc1C2Ccc3C2(Ccc4C3Ccc5=Cc(=O)C=Cc45C)Cn1C
Inchi Key : Psoqpsxooxhhbu-Uhfffaoysa-N
IUPAC : 6,7,13-Trimethyl-7-Azapentacyclo[10.8.0.02,9.05,9.013,18]Icosa-14,17-Dien-16-One
Pubchem ID : 12310531
Smiles : CC1C2CCC3C4CC=C5CC(=O)C=CC5(C)C4CCC32CN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 325.24
Volume : 358.163
Density : 0.908
nHA : 2
nHD : 0
nRot : 0
nRing : 5
Max Ring : 20
nHet: 2
fChar : 0
nRig : 25
Flexibility : 0
Stereo Centers : 7
TPSA : 20.31
logS : -4.72
logP: 3.843
logD7.4 : 4.009
ABSORPTION
Caco-2 Permeability : -4.696
MDCK Permeability : 0.0000151554
Pgp-inhibitor : 0.132
Pgp-substrate : 0
HIA : 0.007
F20% : 0.008
F30% : 0.265
DISTRIBUTION
PPB : 0.816745
VD : 0.95
BBB Penetration : 0.945
Fu : 0.128891
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.265
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.959
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.121
CYP 2D6 inhibitor : 0.805
CYP 2D6 substrate : 0.721
CYP 3A4 inhibitor : 0.875
CYP 3A4 substrate : 0.861
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MEDICINAL CHEMISTRY
QED : 0.621
SAscore : 5.089
Fsp : 0.773
MCE-18 : 107.821
NPscore : 2.781
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.344
DILI : 0.073
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.252
FDAMDD : 0.926
Skin Sensitization : 0.062
Carcinogencity : 0.817
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.981
Bioconcentration Factor : 1.854
IGC50 : 4.396
LC50FM : 5.012
LC50DM : 4.648
NR-AR : 0.013
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.005
NR-ER : 0.186
NR-ER-LBD : 0.779
NR-PPAR-gamma : 0.005
SR-ARE : 0.611
SR-ATAD5 : 0.028
SR-HSE : 0.147
SR-MMP : 0.531
SR-p53 : 0.045
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 18.464
t1/2 : 0.147
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