Canonical Smiles : Cn1Ccc2=Cc(=C(C3=C2C1Cc4=Cc=Cc=C43)O)Oc
Inchi Key : Yxvxmurdcbmprh-Aweznqclsa-N
IUPAC : (6As)-2-Methoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinolin-1-Ol
Pubchem ID : 31069
Smiles : COc1cc2c3c(c1O)-c1ccccc1CC3N(C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 281.14
Volume : 298.417
Density : 0.942
nHA : 3
nHD : 1
nRot : 1
nRing : 4
Max Ring : 16
nHet: 3
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 1
TPSA : 32.7
logS : -2.031
logP: 3.118
logD7.4 : 2.862
ABSORPTION
Caco-2 Permeability : -4.53
MDCK Permeability : 0.0000200971
Pgp-inhibitor : 0.097
Pgp-substrate : 0.081
HIA : 0.004
F20% : 0.019
F30% : 0.024
DISTRIBUTION
PPB : 0.908458
VD : 2.458
BBB Penetration : 0.997
Fu : 0.0695446
METABOLISM
CYP 1A2 inhibitor : 0.702
CYP 1A2 substrate : 0.941
CYP 2C19 inhibitor : 0.07
CYP 2C19 substrate : 0.925
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.513
CYP 2D6 inhibitor : 0.689
CYP 2D6 substrate : 0.922
CYP 3A4 inhibitor : 0.074
CYP 3A4 substrate : 0.888
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MEDICINAL CHEMISTRY
QED : 0.871
SAscore : 2.872
Fsp : 0.333
MCE-18 : 70
NPscore : 1.409
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.556
H-HT : 0.201
DILI : 0.204
AMES Toxicity : 0.724
Rat Oral Acute Toxicity : 0.636
FDAMDD : 0.904
Skin Sensitization : 0.555
Carcinogencity : 0.054
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.778
Bioconcentration Factor : 1.711
IGC50 : 4.383
LC50FM : 5.717
LC50DM : 6.556
NR-AR : 0.058
NR-AR-LBD: 0.188
NR-AhR : 0.863
NR-Aromatase : 0.036
NR-ER : 0.171
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.132
SR-ARE : 0.553
SR-ATAD5 : 0.023
SR-HSE : 0.456
SR-MMP : 0.447
SR-p53 : 0.69
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.761
t1/2 : 0.382
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