Canonical Smiles : CCC1=C(CC2C3=CC(=C(C=C3CCN2C1)OC)OC)CC4C5=CC(=C(C=C5CCN4)OC)OC
Inchi Key : XXLZPUYGHQWHRN-RPBOFIJWSA-N
IUPAC : (11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
Pubchem ID : 21022
Smiles : CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 478.28
Volume : 506.057
Density : 0.945
nHA : 6
nHD : 1
nRot : 7
nRing : 5
Max Ring : 14
nHet: 6
fChar : 0
nRig : 27
Flexibility : 0.259
Stereo Centers : 2
TPSA : 52.19
logS : -2.651
logP: 3.63
logD7.4 : 3.522
ABSORPTION
Caco-2 Permeability : -5.253
MDCK Permeability : 0.0000122301
Pgp-inhibitor : 0.207
Pgp-substrate : 0.188
HIA : 0.004
F20% : 0.586
F30% : 0.542
DISTRIBUTION
PPB : 0.705542
VD : 2.084
BBB Penetration : 0.884
Fu : 0.12771
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.872
CYP 2C19 inhibitor : 0.066
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.201
CYP 2D6 inhibitor : 0.727
CYP 2D6 substrate : 0.946
CYP 3A4 inhibitor : 0.084
CYP 3A4 substrate : 0.934
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MEDICINAL CHEMISTRY
QED : 0.565
SAscore : 3.653
Fsp : 0.517
MCE-18 : 94.182
NPscore : 0.704
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.839
H-HT : 0.145
DILI : 0.781
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.242
FDAMDD : 0.947
Skin Sensitization : 0.033
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.908
Bioconcentration Factor : 2.006
IGC50 : 4.414
LC50FM : 6.093
LC50DM : 6.962
NR-AR : 0.411
NR-AR-LBD: 0.023
NR-AhR : 0.542
NR-Aromatase : 0.277
NR-ER : 0.119
NR-ER-LBD : 0.047
NR-PPAR-gamma : 0.007
SR-ARE : 0.081
SR-ATAD5 : 0.024
SR-HSE : 0.012
SR-MMP : 0.105
SR-p53 : 0.5
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 : 0
EXCRETION
CL : 9.122
t1/2 : 0.55
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