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Details of : 3-carbomethoxy-2-hydroxy-7-methoxycarbazole
Canonical Smiles : C(=O)(OC)C=1C(=CC=2NC3=CC(=CC=C3C2C1)OC)O
Inchi Key : VHPDKPBWZCYWNQ-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : COC(=O)c1cc2c(cc1O)[nH]c1cc(OC)ccc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 271.08
Volume : 270.029
Density : 1.004
nHA : 5
nHD : 2
nRot : 3
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 16
Flexibility : 0.188
Stereo Centers : 0
TPSA : 71.55
logS : -4.506
logP: 3.819
logD7.4 : 3.469
ABSORPTION
Caco-2 Permeability : -5.02
MDCK Permeability : 0.0000114114
Pgp-inhibitor : 0.013
Pgp-substrate : 0.002
HIA : 0.01
F20% : 0.005
F30% : 0.484
DISTRIBUTION
PPB : 0.943291
VD : 0.588
BBB Penetration : 0.326
Fu : 0.0817773
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.955
CYP 2C19 inhibitor : 0.767
CYP 2C19 substrate : 0.127
CYP 2C9 inhibitor : 0.506
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.705
CYP 2D6 substrate : 0.915
CYP 3A4 inhibitor : 0.638
CYP 3A4 substrate : 0.145
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MEDICINAL CHEMISTRY
QED : 0.703
SAscore : 2.123
Fsp : 0.133
MCE-18 : 17
NPscore : 0.307
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 : 0.061
H-HT : 0.368
DILI : 0.903
AMES Toxicity : 0.737
Rat Oral Acute Toxicity : 0.168
FDAMDD : 0.934
Skin Sensitization : 0.633
Carcinogencity : 0.081
Eye Corrosion : 0.006
Eye Irritation : 0.902
Respiratory Toxicity : 0.831
Bioconcentration Factor : 0.612
IGC50 : 4.658
LC50FM : 4.758
LC50DM : 6.019
NR-AR : 0.38
NR-AR-LBD: 0.012
NR-AhR : 0.983
NR-Aromatase : 0.294
NR-ER : 0.426
NR-ER-LBD : 0.85
NR-PPAR-gamma : 0.008
SR-ARE : 0.785
SR-ATAD5 : 0.888
SR-HSE : 0.863
SR-MMP : 0.933
SR-p53 : 0.842
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 : 3
EXCRETION
CL : 7.492
t1/2 : 0.524
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