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Plant Name |
Plant List having: P-Mentha-8(9)-En-1,2-Diol | 1 | Mentha spicata |
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Details of : P-Mentha-8(9)-En-1,2-Diol
Canonical Smiles : Cc(=C)C1Ccc(C)(O)C(O)C1
Inchi Key : Wkzwtztzwgwege-Uhfffaoysa-N
IUPAC : 1-Methyl-4-(Prop-1-En-2-Yl)Cyclohexane-1,2-Diol
Pubchem ID : Fdb003970
Smiles : C=C(C)C1CCC(C)(O)C(O)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.13
Volume : 187.904
Density : 0.905
nHA : 2
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 3
TPSA : 40.46
logS : -1.358
logP: 1.596
logD7.4 : 1.036
ABSORPTION
Caco-2 Permeability : -4.315
MDCK Permeability : 0.000016137
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.014
F20% : 0.028
F30% : 0.005
DISTRIBUTION
PPB : 0.41754
VD : 1.194
BBB Penetration : 0.981
Fu : 0.574775
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.27
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.819
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.585
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.674
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.26
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MEDICINAL CHEMISTRY
QED : 0.585
SAscore : 3.881
Fsp : 0.8
MCE-18 : 24
NPscore : 3.163
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 : 0.024
H-HT : 0.18
DILI : 0.029
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.082
Skin Sensitization : 0.065
Carcinogencity : 0.323
Eye Corrosion : 0.037
Eye Irritation : 0.834
Respiratory Toxicity : 0.526
Bioconcentration Factor : 0.687
IGC50 : 2.022
LC50FM : 2.517
LC50DM : 4.525
NR-AR : 0.027
NR-AR-LBD: 0.004
NR-AhR : 0.005
NR-Aromatase : 0.007
NR-ER : 0.122
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.012
SR-ARE : 0.027
SR-ATAD5 : 0.006
SR-HSE : 0.033
SR-MMP : 0.056
SR-p53 : 0.006
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 : 10.352
t1/2 : 0.586
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