| Sl. No. |
Plant Name |
Plant List having: 1,8(9)-P-Menthadien-5-Ol | 1 | Mentha spicata |
|
Details of : 1,8(9)-P-Menthadien-5-Ol
Canonical Smiles : Cc1=Cc(Cc(C1)O)C(=C)C
Inchi Key : Sfulvkxolmzbec-Uhfffaoysa-N
IUPAC : 3-Methyl-5-Prop-1-En-2-Ylcyclohex-3-En-1-Ol
Pubchem ID : 118119770
Smiles : C=C(C)C1C=C(C)CC(O)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 176.477
Density : 0.862
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 20.23
logS : -2.409
logP: 2.507
logD7.4 : 2.044
ABSORPTION
Caco-2 Permeability : -4.316
MDCK Permeability : 0.0000180016
Pgp-inhibitor : 0
Pgp-substrate : 0.023
HIA : 0.01
F20% : 0.841
F30% : 0.197
DISTRIBUTION
PPB : 0.513823
VD : 1.207
BBB Penetration : 0.974
Fu : 0.383342
METABOLISM
CYP 1A2 inhibitor : 0.202
CYP 1A2 substrate : 0.618
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.863
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.422
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.49
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.333
|
|
MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 4.11
Fsp : 0.6
MCE-18 : 17.5
NPscore : 2.802
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.586
DILI : 0.035
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.412
Skin Sensitization : 0.06
Carcinogencity : 0.88
Eye Corrosion : 0.07
Eye Irritation : 0.921
Respiratory Toxicity : 0.561
Bioconcentration Factor : 1.433
IGC50 : 2.128
LC50FM : 3.183
LC50DM : 5.565
NR-AR : 0.011
NR-AR-LBD: 0.003
NR-AhR : 0.022
NR-Aromatase : 0.004
NR-ER : 0.221
NR-ER-LBD : 0.075
NR-PPAR-gamma : 0.009
SR-ARE : 0.026
SR-ATAD5 : 0.005
SR-HSE : 0.041
SR-MMP : 0.036
SR-p53 : 0.004
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 : 11.979
t1/2 : 0.483
|
|