Canonical Smiles : COC1=CC2=C(C=C1)C3=CC(=C(C=C3N2)OC)C(=O)OC
Inchi Key : BWOCIAHZUOFDLV-UHFFFAOYSA-N
IUPAC : methyl 2,7-dimethoxy-9H-carbazole-3-carboxylate
Pubchem ID : 5315952
Smiles : COC(=O)c1cc2c(cc1OC)[nH]c1cc(OC)ccc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 285.1
Volume : 287.325
Density : 0.992
nHA : 5
nHD : 1
nRot : 4
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 16
Flexibility : 0.25
Stereo Centers : 0
TPSA : 60.55
logS : -5.509
logP: 3.434
logD7.4 : 3.564
ABSORPTION
Caco-2 Permeability : -4.976
MDCK Permeability : 0.0000238047
Pgp-inhibitor : 0.772
Pgp-substrate : 0.007
HIA : 0.006
F20% : 0.009
F30% : 0.138
DISTRIBUTION
PPB : 0.871613
VD : 0.74
BBB Penetration : 0.628
Fu : 0.111728
METABOLISM
CYP 1A2 inhibitor : 0.98
CYP 1A2 substrate : 0.981
CYP 2C19 inhibitor : 0.825
CYP 2C19 substrate : 0.668
CYP 2C9 inhibitor : 0.511
CYP 2C9 substrate : 0.935
CYP 2D6 inhibitor : 0.56
CYP 2D6 substrate : 0.928
CYP 3A4 inhibitor : 0.748
CYP 3A4 substrate : 0.234
|
|
MEDICINAL CHEMISTRY
QED : 0.751
SAscore : 2.032
Fsp : 0.188
MCE-18 : 17
NPscore : 0.016
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.072
H-HT : 0.317
DILI : 0.874
AMES Toxicity : 0.799
Rat Oral Acute Toxicity : 0.329
FDAMDD : 0.93
Skin Sensitization : 0.498
Carcinogencity : 0.082
Eye Corrosion : 0.005
Eye Irritation : 0.761
Respiratory Toxicity : 0.886
Bioconcentration Factor : 0.933
IGC50 : 4.484
LC50FM : 4.677
LC50DM : 6.156
NR-AR : 0.156
NR-AR-LBD: 0.014
NR-AhR : 0.979
NR-Aromatase : 0.42
NR-ER : 0.125
NR-ER-LBD : 0.538
NR-PPAR-gamma : 0.003
SR-ARE : 0.647
SR-ATAD5 : 0.735
SR-HSE : 0.697
SR-MMP : 0.794
SR-p53 : 0.856
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.777
t1/2 : 0.459
|