Canonical Smiles : COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
Inchi Key : GVVXPMORGFYVOO-ZDUSSCGKSA-N
IUPAC : (6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
Pubchem ID : 31415
Smiles : COc1cc2c(cc1O)CC1NCCc3cc(OC)c(OC)c-2c31
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 327.15
Volume : 333.293
Density : 0.982
nHA : 5
nHD : 2
nRot : 3
nRing : 4
Max Ring : 16
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 1
TPSA : 59.95
logS : -1.602
logP: 2.046
logD7.4 : 2.534
ABSORPTION
Caco-2 Permeability : -5.051
MDCK Permeability : 0.0000106245
Pgp-inhibitor : 0.012
Pgp-substrate : 0.751
HIA : 0.005
F20% : 0.007
F30% : 0.007
DISTRIBUTION
PPB : 0.708875
VD : 1.848
BBB Penetration : 0.877
Fu : 0.193843
METABOLISM
CYP 1A2 inhibitor : 0.331
CYP 1A2 substrate : 0.943
CYP 2C19 inhibitor : 0.057
CYP 2C19 substrate : 0.862
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.62
CYP 2D6 inhibitor : 0.255
CYP 2D6 substrate : 0.924
CYP 3A4 inhibitor : 0.055
CYP 3A4 substrate : 0.909
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MEDICINAL CHEMISTRY
QED : 0.908
SAscore : 3.109
Fsp : 0.368
MCE-18 : 72.769
NPscore : 1.783
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.723
H-HT : 0.232
DILI : 0.337
AMES Toxicity : 0.324
Rat Oral Acute Toxicity : 0.664
FDAMDD : 0.928
Skin Sensitization : 0.413
Carcinogencity : 0.03
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.906
Bioconcentration Factor : 1.975
IGC50 : 4.415
LC50FM : 5.822
LC50DM : 6.903
NR-AR : 0.02
NR-AR-LBD: 0.052
NR-AhR : 0.924
NR-Aromatase : 0.727
NR-ER : 0.193
NR-ER-LBD : 0.273
NR-PPAR-gamma : 0.047
SR-ARE : 0.671
SR-ATAD5 : 0.854
SR-HSE : 0.409
SR-MMP : 0.828
SR-p53 : 0.896
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 : 4.688
t1/2 : 0.547
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