Canonical Smiles : C1Cnc(C2=Cc(=C(C=C21)O)O)Cc3=Cc=C(C=C3)O
Inchi Key : Wzrcqwqrfzitdx-Uhfffaoysa-N
IUPAC : 1-[(4-Hydroxyphenyl)Methyl]-1,2,3,4-Tetrahydroisoquinoline-6,7-Diol
Pubchem ID : 114840
Smiles : Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 271.12
Volume : 281.172
Density : 0.964
nHA : 4
nHD : 4
nRot : 2
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 1
TPSA : 72.72
logS : -2.81
logP: 1.173
logD7.4 : 2.069
ABSORPTION
Caco-2 Permeability : -5.221
MDCK Permeability : 0.00000809541
Pgp-inhibitor : 0.027
Pgp-substrate : 0.014
HIA : 0.296
F20% : 1
F30% : 0.999
DISTRIBUTION
PPB : 0.513555
VD : 1.665
BBB Penetration : 0.036
Fu : 0.473436
METABOLISM
CYP 1A2 inhibitor : 0.155
CYP 1A2 substrate : 0.869
CYP 2C19 inhibitor : 0.139
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.549
CYP 2D6 inhibitor : 0.571
CYP 2D6 substrate : 0.906
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.359
|
|
MEDICINAL CHEMISTRY
QED : 0.632
SAscore : 2.818
Fsp : 0.25
MCE-18 : 52.8
NPscore : 1.38
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.523
H-HT : 0.211
DILI : 0.035
AMES Toxicity : 0.686
Rat Oral Acute Toxicity : 0.693
FDAMDD : 0.929
Skin Sensitization : 0.95
Carcinogencity : 0.076
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.245
Bioconcentration Factor : 1.033
IGC50 : 4.892
LC50FM : 4.676
LC50DM : 5.362
NR-AR : 0.01
NR-AR-LBD: 0.028
NR-AhR : 0.874
NR-Aromatase : 0.414
NR-ER : 0.667
NR-ER-LBD : 0.837
NR-PPAR-gamma : 0.01
SR-ARE : 0.717
SR-ATAD5 : 0.353
SR-HSE : 0.817
SR-MMP : 0.839
SR-p53 : 0.559
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 18.253
t1/2 : 0.888
|