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Plant Name |
Plant List having: 2,6,10-trimethyltetradecane | 1 | Eleusine indica |
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Details of : 2,6,10-trimethyltetradecane
Canonical Smiles : CCCCC(C)CCCC(C)CCCC(C)C
Inchi Key : IMTCMWSWXFQQDL-UHFFFAOYSA-N
IUPAC : 2,6,10-trimethyltetradecane
Pubchem ID : 85785
Smiles : CCCCC(C)CCCC(C)CCCC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.28
Volume : 302.588
Density : 0.794
nHA : 0
nHD : 0
nRot : 11
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 2
TPSA : 0
logS : -7.07
logP: 7.898
logD7.4 : 6.288
ABSORPTION
Caco-2 Permeability : -4.463
MDCK Permeability : 0.00000837218
Pgp-inhibitor : 0.036
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.395
F30% : 0.924
DISTRIBUTION
PPB : 0.98309
VD : 2.883
BBB Penetration : 0.36
Fu : 0.0227934
METABOLISM
CYP 1A2 inhibitor : 0.332
CYP 1A2 substrate : 0.195
CYP 2C19 inhibitor : 0.375
CYP 2C19 substrate : 0.643
CYP 2C9 inhibitor : 0.353
CYP 2C9 substrate : 0.943
CYP 2D6 inhibitor : 0.073
CYP 2D6 substrate : 0.033
CYP 3A4 inhibitor : 0.169
CYP 3A4 substrate : 0.112
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 2.842
Fsp : 1
MCE-18 : 3
NPscore : 0.58
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.047
H-HT : 0.02
DILI : 0.195
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.021
Skin Sensitization : 0.932
Carcinogencity : 0.038
Eye Corrosion : 0.992
Eye Irritation : 0.949
Respiratory Toxicity : 0.209
Bioconcentration Factor : 2.788
IGC50 : 5.203
LC50FM : 5.678
LC50DM : 5.453
NR-AR : 0.01
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.005
NR-ER : 0.293
NR-ER-LBD : 0.243
NR-PPAR-gamma : 0.006
SR-ARE : 0.022
SR-ATAD5 : 0.001
SR-HSE : 0.472
SR-MMP : 0.051
SR-p53 : 0.001
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 : 0
EXCRETION
CL : 6.487
t1/2 : 0.046
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