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Details of : 3,3 – dimethyl hexane
Canonical Smiles : CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C
Inchi Key : LHHCSNFAOIFYRV-DOVBMPENSA-N
IUPAC : (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Pubchem ID : 10324367
Smiles : CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 519.34
Volume : 535.631
Density : 0.97
nHA : 10
nHD : 5
nRot : 14
nRing : 3
Max Ring : 6
nHet: 10
fChar : 0
nRig : 16
Flexibility : 0.875
Stereo Centers : 5
TPSA : 150.7
logS : -4.362
logP: 3.482
logD7.4 : 3.404
ABSORPTION
Caco-2 Permeability : -5.463
MDCK Permeability : 0.0000148482
Pgp-inhibitor : 0.988
Pgp-substrate : 0.935
HIA : 0.022
F20% : 0.04
F30% : 0.197
DISTRIBUTION
PPB : 0.824479
VD : 0.575
BBB Penetration : 0.629
Fu : 0.188036
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.056
CYP 2C19 inhibitor : 0.283
CYP 2C19 substrate : 0.342
CYP 2C9 inhibitor : 0.233
CYP 2C9 substrate : 0.493
CYP 2D6 inhibitor : 0.328
CYP 2D6 substrate : 0.231
CYP 3A4 inhibitor : 0.877
CYP 3A4 substrate : 0.672
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MEDICINAL CHEMISTRY
QED : 0.36
SAscore : 4.14
Fsp : 0.815
MCE-18 : 71.02
NPscore : 0.231
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.692
DILI : 0.526
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.204
FDAMDD : 0.091
Skin Sensitization : 0.046
Carcinogencity : 0.008
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.014
Bioconcentration Factor : 0.501
IGC50 : 2.592
LC50FM : 3.971
LC50DM : 5.643
NR-AR : 0
NR-AR-LBD: 0
NR-AhR : 0.011
NR-Aromatase : 0.002
NR-ER : 0.133
NR-ER-LBD : 0.025
NR-PPAR-gamma : 0.032
SR-ARE : 0.277
SR-ATAD5 : 0
SR-HSE : 0.012
SR-MMP : 0.698
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 1.587
t1/2 : 0.069
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