Canonical Smiles : CCCCCC(C(C1C=CCC2N1CCCNCCCCNC(=O)C2)O)O
Inchi Key : KZZKPJBKEJKNAK-HUUJSLGLSA-N
IUPAC : (13S,17S)-17-[(1S,2R)-1,2-dihydroxyheptyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
Pubchem ID : 442846
Smiles : CCCCCC(C(C1C=CCC2N1CCCNCCCCNC(=O)C2)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 381.3
Volume : 408.747
Density : 0.933
nHA : 6
nHD : 4
nRot : 6
nRing : 2
Max Ring : 17
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.316
Stereo Centers : 4
TPSA : 84.83
logS : -1.694
logP: 1.457
logD7.4 : 1.443
ABSORPTION
Caco-2 Permeability : -5.272
MDCK Permeability : 0.00000289597
Pgp-inhibitor : 0.002
Pgp-substrate : 0.586
HIA : 0.923
F20% : 0.016
F30% : 0.083
DISTRIBUTION
PPB : 0.356117
VD : 0.717
BBB Penetration : 0.294
Fu : 0.726055
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.063
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.3
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.065
CYP 2D6 inhibitor : 0.793
CYP 2D6 substrate : 0.553
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.272
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MEDICINAL CHEMISTRY
QED : 0.415
SAscore : 4.639
Fsp : 0.857
MCE-18 : 30.769
NPscore : 1.271
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.073
H-HT : 0.094
DILI : 0.017
AMES Toxicity : 0.086
Rat Oral Acute Toxicity : 0.093
FDAMDD : 0.885
Skin Sensitization : 0.567
Carcinogencity : 0.026
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.64
Bioconcentration Factor : 0.422
IGC50 : 2.231
LC50FM : 2.747
LC50DM : 3.896
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0.008
NR-Aromatase : 0.003
NR-ER : 0.289
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.005
SR-ARE : 0.322
SR-ATAD5 : 0.004
SR-HSE : 0.008
SR-MMP : 0.012
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.793
t1/2 : 0.356
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