| Sl. No. |
Plant Name |
Plant List having: P-Mentha-2,4(8)-Diene | 1 | Mentha spicata |
|
Details of : P-Mentha-2,4(8)-Diene
Canonical Smiles : CC1CCC(C=C1)=C(C)C
Inchi Key : CIPXOBMYVWRNLL-UHFFFAOYSA-N
IUPAC : 3-methyl-6-(propan-2-ylidene)cyclohex-1-ene
Pubchem ID : FDB003863
Smiles : CC(C)=C1C=CC(C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 167.687
Density : 0.812
nHA : 0
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0
Stereo Centers : 1
TPSA : 0
logS : -4.085
logP: 3.895
logD7.4 : 3.821
ABSORPTION
Caco-2 Permeability : -4.403
MDCK Permeability : 0.0000190095
Pgp-inhibitor : 0.008
Pgp-substrate : 0.008
HIA : 0.006
F20% : 0.021
F30% : 0.005
DISTRIBUTION
PPB : 0.930329
VD : 3.917
BBB Penetration : 0.374
Fu : 0.0650153
METABOLISM
CYP 1A2 inhibitor : 0.427
CYP 1A2 substrate : 0.585
CYP 2C19 inhibitor : 0.148
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.493
CYP 2D6 inhibitor : 0.274
CYP 2D6 substrate : 0.891
CYP 3A4 inhibitor : 0.088
CYP 3A4 substrate : 0.579
|
|
MEDICINAL CHEMISTRY
QED : 0.479
SAscore : 3.834
Fsp : 0.6
MCE-18 : 14.25
NPscore : 2.294
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.431
DILI : 0.117
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.061
FDAMDD : 0.747
Skin Sensitization : 0.928
Carcinogencity : 0.84
Eye Corrosion : 0.603
Eye Irritation : 0.935
Respiratory Toxicity : 0.928
Bioconcentration Factor : 2.09
IGC50 : 3.444
LC50FM : 4.09
LC50DM : 4.004
NR-AR : 0.015
NR-AR-LBD: 0.008
NR-AhR : 0.005
NR-Aromatase : 0.009
NR-ER : 0.128
NR-ER-LBD : 0.248
NR-PPAR-gamma : 0.017
SR-ARE : 0.032
SR-ATAD5 : 0.007
SR-HSE : 0.319
SR-MMP : 0.029
SR-p53 : 0.076
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 : 11.686
t1/2 : 0.692
|
|