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Details of : (D,L)-Borrerine
Canonical Smiles : CC(=CC1C2=C(CCN1C)C3=CC=CC=C3N2)C
Inchi Key : RCNFEGDNDAQFRX-UHFFFAOYSA-N
IUPAC : 2-methyl-1-(2-methylprop-1-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
Pubchem ID : 182658
Smiles : CC(C)=CC1c2[nH]c3ccccc3c2CCN1C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.16
Volume : 268.434
Density : 0.895
nHA : 2
nHD : 1
nRot : 1
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 1
TPSA : 19.03
logS : -2.616
logP: 3.823
logD7.4 : 3.534
ABSORPTION
Caco-2 Permeability : -4.637
MDCK Permeability : 0.0000140326
Pgp-inhibitor : 0.925
Pgp-substrate : 0.151
HIA : 0.005
F20% : 0.184
F30% : 0.399
DISTRIBUTION
PPB : 0.817949
VD : 3.492
BBB Penetration : 0.991
Fu : 0.131531
METABOLISM
CYP 1A2 inhibitor : 0.877
CYP 1A2 substrate : 0.967
CYP 2C19 inhibitor : 0.668
CYP 2C19 substrate : 0.928
CYP 2C9 inhibitor : 0.133
CYP 2C9 substrate : 0.612
CYP 2D6 inhibitor : 0.869
CYP 2D6 substrate : 0.898
CYP 3A4 inhibitor : 0.15
CYP 3A4 substrate : 0.841
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MEDICINAL CHEMISTRY
QED : 0.754
SAscore : 3.101
Fsp : 0.375
MCE-18 : 52.364
NPscore : 0.797
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.454
H-HT : 0.507
DILI : 0.044
AMES Toxicity : 0.832
Rat Oral Acute Toxicity : 0.977
FDAMDD : 0.929
Skin Sensitization : 0.093
Carcinogencity : 0.083
Eye Corrosion : 0.004
Eye Irritation : 0.02
Respiratory Toxicity : 0.976
Bioconcentration Factor : 1.636
IGC50 : 3.11
LC50FM : 5.804
LC50DM : 6.369
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.878
NR-Aromatase : 0.007
NR-ER : 0.085
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.005
SR-ARE : 0.057
SR-ATAD5 : 0.005
SR-HSE : 0.531
SR-MMP : 0.323
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.765
t1/2 : 0.461
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