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Details of : Quinazoline And Carbazole
Canonical Smiles : Coc1=C(C=C2C(=C1)C(=Nc=N2)Oc3=Cc4=C(C=C3)Nc5=Cc=Cc=C54)Occcn6Ccccc6
Inchi Key : Ukryhamrdclhgw-Uhfffaoysa-N
IUPAC : 3-[6-Methoxy-7-(3-Piperidin-1-Ylpropoxy)Quinazolin-4-Yl]Oxy-9H-Carbazole
Pubchem ID : 22030643
Smiles : COc1cc2c(Oc3ccc4[nH]c5ccccc5c4c3)ncnc2cc1OCCCN1CCCCC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 482.23
Volume : 500.158
Density : 0.964
nHA : 7
nHD : 1
nRot : 8
nRing : 6
Max Ring : 13
nHet: 7
fChar : 0
nRig : 32
Flexibility : 0.25
Stereo Centers : 0
TPSA : 72.5
logS : -5.959
logP: 5.643
logD7.4 : 4.133
ABSORPTION
Caco-2 Permeability : -5.377
MDCK Permeability : 0.0000145274
Pgp-inhibitor : 0.999
Pgp-substrate : 0.592
HIA : 0.003
F20% : 0.931
F30% : 0.56
DISTRIBUTION
PPB : 0.951224
VD : 2.97
BBB Penetration : 0.201
Fu : 0.0189271
METABOLISM
CYP 1A2 inhibitor : 0.862
CYP 1A2 substrate : 0.797
CYP 2C19 inhibitor : 0.243
CYP 2C19 substrate : 0.427
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.597
CYP 2D6 inhibitor : 0.956
CYP 2D6 substrate : 0.94
CYP 3A4 inhibitor : 0.568
CYP 3A4 substrate : 0.559
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MEDICINAL CHEMISTRY
QED : 0.261
SAscore : 2.48
Fsp : 0.31
MCE-18 : 65.632
NPscore : -0.749
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.986
H-HT : 0.575
DILI : 0.956
AMES Toxicity : 0.924
Rat Oral Acute Toxicity : 0.826
FDAMDD : 0.8
Skin Sensitization : 0.945
Carcinogencity : 0.176
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.975
Bioconcentration Factor : 1.227
IGC50 : 5.059
LC50FM : 6.26
LC50DM : 6.24
NR-AR : 0.127
NR-AR-LBD: 0.008
NR-AhR : 0.935
NR-Aromatase : 0.9
NR-ER : 0.298
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.016
SR-ARE : 0.887
SR-ATAD5 : 0.685
SR-HSE : 0.907
SR-MMP : 0.753
SR-p53 : 0.82
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.636
t1/2 : 0.123
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