Canonical Smiles : CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Inchi Key : JCTYWRARKVGOBK-CQSZACIVSA-N
IUPAC : (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Pubchem ID : 119204
Smiles : CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 279.13
Volume : 289.86
Density : 0.963
nHA : 3
nHD : 0
nRot : 0
nRing : 5
Max Ring : 19
nHet: 3
fChar : 0
nRig : 24
Flexibility : 0
Stereo Centers : 1
TPSA : 21.7
logS : -2.789
logP: 3.589
logD7.4 : 2.935
ABSORPTION
Caco-2 Permeability : -4.563
MDCK Permeability : 0.0000299102
Pgp-inhibitor : 0.444
Pgp-substrate : 0.422
HIA : 0.002
F20% : 0.002
F30% : 0.019
DISTRIBUTION
PPB : 0.927906
VD : 2.863
BBB Penetration : 0.988
Fu : 0.0359728
METABOLISM
CYP 1A2 inhibitor : 0.919
CYP 1A2 substrate : 0.662
CYP 2C19 inhibitor : 0.5
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.029
CYP 2C9 substrate : 0.595
CYP 2D6 inhibitor : 0.968
CYP 2D6 substrate : 0.93
CYP 3A4 inhibitor : 0.697
CYP 3A4 substrate : 0.881
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MEDICINAL CHEMISTRY
QED : 0.739
SAscore : 3.024
Fsp : 0.333
MCE-18 : 82
NPscore : 1.457
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.675
H-HT : 0.189
DILI : 0.14
AMES Toxicity : 0.868
Rat Oral Acute Toxicity : 0.639
FDAMDD : 0.914
Skin Sensitization : 0.164
Carcinogencity : 0.768
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.79
Bioconcentration Factor : 2.743
IGC50 : 4.216
LC50FM : 5.97
LC50DM : 6.293
NR-AR : 0.012
NR-AR-LBD: 0.099
NR-AhR : 0.945
NR-Aromatase : 0.012
NR-ER : 0.118
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.008
SR-ARE : 0.291
SR-ATAD5 : 0.017
SR-HSE : 0.09
SR-MMP : 0.398
SR-p53 : 0.848
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.917
t1/2 : 0.154
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