Canonical Smiles : CC1=CC2=C(C(=C1)OC)NC3=C2C=C(C=C3)OC
Inchi Key : LJVAJOOKSNRHMO-UHFFFAOYSA-N
IUPAC : 1,6-dimethoxy-3-methyl-9H-carbazole
Pubchem ID : 10354321
Smiles : CC1=CC2=C(C(=C1)OC)NC3=C2C=C(C=C3)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 241.11
Volume : 255.085
Density : 0.945
nHA : 3
nHD : 1
nRot : 2
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 15
Flexibility : 0.133
Stereo Centers : 0
TPSA : 34.25
logS : -5.257
logP: 3.953
logD7.4 : 3.667
ABSORPTION
Caco-2 Permeability : -4.939
MDCK Permeability : 0.0000151226
Pgp-inhibitor : 0.717
Pgp-substrate : 0.88
HIA : 0.005
F20% : 0.644
F30% : 0.555
DISTRIBUTION
PPB : 0.926135
VD : 0.705
BBB Penetration : 0.293
Fu : 0.0503275
METABOLISM
CYP 1A2 inhibitor : 0.986
CYP 1A2 substrate : 0.975
CYP 2C19 inhibitor : 0.899
CYP 2C19 substrate : 0.782
CYP 2C9 inhibitor : 0.665
CYP 2C9 substrate : 0.936
CYP 2D6 inhibitor : 0.907
CYP 2D6 substrate : 0.937
CYP 3A4 inhibitor : 0.79
CYP 3A4 substrate : 0.548
|
|
MEDICINAL CHEMISTRY
QED : 0.743
SAscore : 1.98
Fsp : 0.2
MCE-18 : 16
NPscore : 0.107
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 : 0.042
H-HT : 0.206
DILI : 0.901
AMES Toxicity : 0.866
Rat Oral Acute Toxicity : 0.259
FDAMDD : 0.888
Skin Sensitization : 0.623
Carcinogencity : 0.66
Eye Corrosion : 0.096
Eye Irritation : 0.967
Respiratory Toxicity : 0.963
Bioconcentration Factor : 2.81
IGC50 : 4.393
LC50FM : 4.925
LC50DM : 6.013
NR-AR : 0.015
NR-AR-LBD: 0.006
NR-AhR : 0.961
NR-Aromatase : 0.131
NR-ER : 0.218
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.041
SR-ARE : 0.796
SR-ATAD5 : 0.565
SR-HSE : 0.859
SR-MMP : 0.64
SR-p53 : 0.846
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 : 7.83
t1/2 : 0.461
|