Canonical Smiles : COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OC
Inchi Key : NKBBUUNAVOMVER-UHFFFAOYSA-N
IUPAC : 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
Pubchem ID : 317405
Smiles : COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)NCC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 299.15
Volume : 315.764
Density : 0.947
nHA : 4
nHD : 2
nRot : 4
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 1
TPSA : 50.72
logS : -1.66
logP: 2.113
logD7.4 : 2.721
ABSORPTION
Caco-2 Permeability : -4.865
MDCK Permeability : 0.0000157764
Pgp-inhibitor : 0.013
Pgp-substrate : 0.248
HIA : 0.005
F20% : 0.081
F30% : 0.046
DISTRIBUTION
PPB : 0.513155
VD : 2.361
BBB Penetration : 0.547
Fu : 0.252017
METABOLISM
CYP 1A2 inhibitor : 0.223
CYP 1A2 substrate : 0.941
CYP 2C19 inhibitor : 0.356
CYP 2C19 substrate : 0.895
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.648
CYP 2D6 inhibitor : 0.818
CYP 2D6 substrate : 0.933
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.899
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MEDICINAL CHEMISTRY
QED : 0.911
SAscore : 2.601
Fsp : 0.333
MCE-18 : 52
NPscore : 1.046
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.554
H-HT : 0.34
DILI : 0.115
AMES Toxicity : 0.111
Rat Oral Acute Toxicity : 0.828
FDAMDD : 0.91
Skin Sensitization : 0.615
Carcinogencity : 0.063
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.921
Bioconcentration Factor : 1.658
IGC50 : 4.524
LC50FM : 4.754
LC50DM : 6.106
NR-AR : 0.058
NR-AR-LBD: 0.016
NR-AhR : 0.718
NR-Aromatase : 0.404
NR-ER : 0.315
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.003
SR-ARE : 0.211
SR-ATAD5 : 0.609
SR-HSE : 0.019
SR-MMP : 0.363
SR-p53 : 0.418
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.034
t1/2 : 0.81
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