Chemoinformaics analysis of (+)-Mentha-1,8-Diene


Molecular Weight 194.274 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 194.131 nRing 1
Solubility: LogS -3.305 nHRing 0
Solubility: LogP 2.99 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 33.6463
nHD 0 BPOL 20.6617
QED 0.498
Synth 3.449
Natural Product Likeliness 1.622
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.008
HIA 0.008
CACO-2 -4.57
MDCK 0.0000308
BBB 0.977
PPB 0.526506
VDSS 1.147
FU 0.653899
CYP1A2-inh 0.364
CYP1A2-sub 0.113
CYP2c19-inh 0.104
CYP2c19-sub 0.781
CYP2c9-inh 0.032
CYP2c9-sub 0.399
CYP2d6-inh 0.015
CYP2d6-sub 0.54
CYP3a4-inh 0.105
CYP3a4-sub 0.372
CL 5.427
T12 0.714
hERG 0.004
Ames 0.005
ROA 0.006
SkinSen 0.773
Carcinogencity 0.604
EI 0.986
Respiratory 0.715
NR-Aromatase 0.011
Antiviral No
Prediction 0.654494