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Plant Name |
Plant List having: P-Mentha-1(7),2-Dien-1,8-Diol | 1 | Mentha spicata |
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Details of : P-Mentha-1(7),2-Dien-1,8-Diol
Canonical Smiles : Cc(C)(C1Ccc(=C)C=C1)O
Inchi Key : Ygyswspxscqprc-Uhfffaoysa-N
IUPAC : 2-(4-Methylidenecyclohex-2-En-1-Yl)Propan-2-Ol
Pubchem ID : 522161
Smiles : C=C1C=CC(C(C)(C)O)CC1
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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 : 1
TPSA : 20.23
logS : -1.507
logP: 2.074
logD7.4 : 1.545
ABSORPTION
Caco-2 Permeability : -4.33
MDCK Permeability : 0.0000341619
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.728216
VD : 1.108
BBB Penetration : 0.996
Fu : 0.282253
METABOLISM
CYP 1A2 inhibitor : 0.045
CYP 1A2 substrate : 0.114
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.78
CYP 2C9 inhibitor : 0.048
CYP 2C9 substrate : 0.439
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.607
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.283
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MEDICINAL CHEMISTRY
QED : 0.611
SAscore : 4.08
Fsp : 0.6
MCE-18 : 19
NPscore : 3.062
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 : 0.012
H-HT : 0.299
DILI : 0.072
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.9
Skin Sensitization : 0.927
Carcinogencity : 0.896
Eye Corrosion : 0.082
Eye Irritation : 0.897
Respiratory Toxicity : 0.854
Bioconcentration Factor : 0.584
IGC50 : 3.283
LC50FM : 3.724
LC50DM : 3.631
NR-AR : 0.02
NR-AR-LBD: 0.006
NR-AhR : 0.009
NR-Aromatase : 0.009
NR-ER : 0.093
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.005
SR-ARE : 0.481
SR-ATAD5 : 0.006
SR-HSE : 0.751
SR-MMP : 0.045
SR-p53 : 0.01
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 : 7.462
t1/2 : 0.695
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