Canonical Smiles : CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC
Inchi Key : NCALAYAMQHIWMN-REIDKSKDSA-N
IUPAC : 1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydroisoquinolin-6-ol
Pubchem ID : 65380
Smiles : CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 464.27
Volume : 488.761
Density : 0.95
nHA : 6
nHD : 1
nRot : 6
nRing : 5
Max Ring : 14
nHet: 6
fChar : 0
nRig : 27
Flexibility : 0.222
Stereo Centers : 3
TPSA : 63.52
logS : -3.775
logP: 4.255
logD7.4 : 3.656
ABSORPTION
Caco-2 Permeability : -5.275
MDCK Permeability : 0.0000166151
Pgp-inhibitor : 0.993
Pgp-substrate : 0.976
HIA : 0.004
F20% : 0.911
F30% : 0.763
DISTRIBUTION
PPB : 0.930471
VD : 1.726
BBB Penetration : 0.918
Fu : 0.0455225
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.949
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.946
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.321
CYP 2D6 inhibitor : 0.735
CYP 2D6 substrate : 0.941
CYP 3A4 inhibitor : 0.08
CYP 3A4 substrate : 0.926
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MEDICINAL CHEMISTRY
QED : 0.665
SAscore : 3.889
Fsp : 0.536
MCE-18 : 95.721
NPscore : 1.104
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.95
H-HT : 0.191
DILI : 0.79
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.207
FDAMDD : 0.947
Skin Sensitization : 0.543
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.882
Bioconcentration Factor : 1.457
IGC50 : 5.104
LC50FM : 6.065
LC50DM : 6.912
NR-AR : 0.306
NR-AR-LBD: 0.015
NR-AhR : 0.82
NR-Aromatase : 0.074
NR-ER : 0.225
NR-ER-LBD : 0.409
NR-PPAR-gamma : 0.005
SR-ARE : 0.232
SR-ATAD5 : 0.033
SR-HSE : 0.035
SR-MMP : 0.367
SR-p53 : 0.527
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.448
t1/2 : 0.491
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