Canonical Smiles : CN1CCC2=CC(=C(C3=C2C1=CC4=CC=CC=C43)OC)OC
Inchi Key : JBGSWIBJAGBGOP-UHFFFAOYSA-N
IUPAC : 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene
Pubchem ID : 821347
Smiles : CN1CCC2=CC(=C(C3=C2C1=CC4=CC=CC=C43)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 293.14
Volume : 313.076
Density : 0.936
nHA : 3
nHD : 0
nRot : 2
nRing : 4
Max Ring : 16
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 0
TPSA : 21.7
logS : -6.088
logP: 4.95
logD7.4 : 3.678
ABSORPTION
Caco-2 Permeability : -4.765
MDCK Permeability : 0.0000239898
Pgp-inhibitor : 0.918
Pgp-substrate : 0.995
HIA : 0.003
F20% : 0.025
F30% : 0.302
DISTRIBUTION
PPB : 0.889515
VD : 0.852
BBB Penetration : 0.84
Fu : 0.0307529
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.964
CYP 2C19 inhibitor : 0.913
CYP 2C19 substrate : 0.856
CYP 2C9 inhibitor : 0.388
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.677
CYP 2D6 substrate : 0.928
CYP 3A4 inhibitor : 0.437
CYP 3A4 substrate : 0.451
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MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 2.395
Fsp : 0.263
MCE-18 : 45.5
NPscore : 0.674
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.209
H-HT : 0.145
DILI : 0.892
AMES Toxicity : 0.808
Rat Oral Acute Toxicity : 0.185
FDAMDD : 0.737
Skin Sensitization : 0.95
Carcinogencity : 0.747
Eye Corrosion : 0.038
Eye Irritation : 0.84
Respiratory Toxicity : 0.942
Bioconcentration Factor : 2.709
IGC50 : 4.546
LC50FM : 5.159
LC50DM : 6.269
NR-AR : 0.199
NR-AR-LBD: 0.797
NR-AhR : 0.981
NR-Aromatase : 0.701
NR-ER : 0.329
NR-ER-LBD : 0.642
NR-PPAR-gamma : 0.799
SR-ARE : 0.902
SR-ATAD5 : 0.801
SR-HSE : 0.808
SR-MMP : 0.934
SR-p53 : 0.971
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.28
t1/2 : 0.265
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