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Plant List having: Cyclohexane, 1-(1,5-Dimethylhexyl)-4-(4-Methylpentyl)- | 1 | Rhus semialata |
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Details of : Cyclohexane, 1-(1,5-Dimethylhexyl)-4-(4-Methylpentyl)-
Canonical Smiles : Cc(C)Cccc1Ccc(Cc1)C(C)Cccc(C)C
Inchi Key : Ogabidlngvajfl-Uhfffaoysa-N
IUPAC : 1-(6-Methylheptan-2-Yl)-4-(4-Methylpentyl)Cyclohexane
Pubchem ID : 41687
Smiles : CC(C)CCCC1CCC(C(C)CCCC(C)C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 280.31
Volume : 345.92
Density : 0.81
nHA : 0
nHD : 0
nRot : 9
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 6
Flexibility : 1.5
Stereo Centers : 1
TPSA : 0
logS : -7.262
logP: 8.385
logD7.4 : 6.635
ABSORPTION
Caco-2 Permeability : -4.579
MDCK Permeability : 0.0000088816
Pgp-inhibitor : 0.022
Pgp-substrate : 0.053
HIA : 0.002
F20% : 0.12
F30% : 0.849
DISTRIBUTION
PPB : 0.968815
VD : 3.007
BBB Penetration : 0.098
Fu : 0.0158727
METABOLISM
CYP 1A2 inhibitor : 0.064
CYP 1A2 substrate : 0.216
CYP 2C19 inhibitor : 0.268
CYP 2C19 substrate : 0.722
CYP 2C9 inhibitor : 0.188
CYP 2C9 substrate : 0.961
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.027
CYP 3A4 inhibitor : 0.229
CYP 3A4 substrate : 0.206
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MEDICINAL CHEMISTRY
QED : 0.423
SAscore : 2.73
Fsp : 1
MCE-18 : 18.4
NPscore : 0.699
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.12
H-HT : 0.05
DILI : 0.687
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.014
Skin Sensitization : 0.773
Carcinogencity : 0.037
Eye Corrosion : 0.975
Eye Irritation : 0.966
Respiratory Toxicity : 0.031
Bioconcentration Factor : 2.968
IGC50 : 5.234
LC50FM : 5.71
LC50DM : 5.541
NR-AR : 0.001
NR-AR-LBD: 0.001
NR-AhR : 0.004
NR-Aromatase : 0.005
NR-ER : 0.335
NR-ER-LBD : 0.245
NR-PPAR-gamma : 0.004
SR-ARE : 0.031
SR-ATAD5 : 0
SR-HSE : 0.142
SR-MMP : 0.037
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 : 6.681
t1/2 : 0.023
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