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Details of : Heptaphyline
Canonical Smiles : OC1=CC=2NC3=CC(=CC=C3C2C=C1C=O)CC=C(C)C
Inchi Key : NJNRUQLGFGMSTG-UHFFFAOYSA-N
IUPAC : 2-Hydroxy-7-(3-methyl-2-butenyl)-9H-carbazole-3-carbaldehyde
Pubchem ID :
Smiles : CC(C)=CCc1ccc2c(c1)[nH]c1cc(O)c(C=O)cc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 279.13
Volume : 301.7
Density : 0.925
nHA : 3
nHD : 2
nRot : 3
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 17
Flexibility : 0.176
Stereo Centers : 0
TPSA : 53.09
logS : -3.83
logP: 5.057
logD7.4 : 3.931
ABSORPTION
Caco-2 Permeability : -4.912
MDCK Permeability : 0.0000109256
Pgp-inhibitor : 0.238
Pgp-substrate : 0.003
HIA : 0.007
F20% : 0.931
F30% : 0.97
DISTRIBUTION
PPB : 0.976546
VD : 1.021
BBB Penetration : 0.188
Fu : 0.0194738
METABOLISM
CYP 1A2 inhibitor : 0.979
CYP 1A2 substrate : 0.148
CYP 2C19 inhibitor : 0.875
CYP 2C19 substrate : 0.073
CYP 2C9 inhibitor : 0.638
CYP 2C9 substrate : 0.892
CYP 2D6 inhibitor : 0.777
CYP 2D6 substrate : 0.822
CYP 3A4 inhibitor : 0.466
CYP 3A4 substrate : 0.113
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MEDICINAL CHEMISTRY
QED : 0.553
SAscore : 2.705
Fsp : 0.167
MCE-18 : 17
NPscore : 1.389
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.091
H-HT : 0.676
DILI : 0.602
AMES Toxicity : 0.674
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.956
Skin Sensitization : 0.926
Carcinogencity : 0.685
Eye Corrosion : 0.016
Eye Irritation : 0.962
Respiratory Toxicity : 0.956
Bioconcentration Factor : 0.955
IGC50 : 4.832
LC50FM : 5.462
LC50DM : 5.999
NR-AR : 0.031
NR-AR-LBD: 0.094
NR-AhR : 0.979
NR-Aromatase : 0.437
NR-ER : 0.603
NR-ER-LBD : 0.786
NR-PPAR-gamma : 0.67
SR-ARE : 0.914
SR-ATAD5 : 0.61
SR-HSE : 0.931
SR-MMP : 0.957
SR-p53 : 0.925
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 6.105
t1/2 : 0.277
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