Chemoinformaics analysis of 1,8-P-Menthadien-9-Yl-Acetate


Molecular Weight 194.274 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 194.131 nRing 1
Solubility: LogS -3.03 nHRing 0
Solubility: LogP 3.231 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 0.51
Synth 3.321
Natural Product Likeliness 2.27
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.373
MDCK 0.0000244
BBB 0.995
PPB 0.689646
VDSS 1.433
FU 0.307833
CYP1A2-inh 0.662
CYP1A2-sub 0.105
CYP2c19-inh 0.19
CYP2c19-sub 0.47
CYP2c9-inh 0.044
CYP2c9-sub 0.483
CYP2d6-inh 0.014
CYP2d6-sub 0.452
CYP3a4-inh 0.082
CYP3a4-sub 0.264
CL 6.955
T12 0.532
hERG 0.005
Ames 0.803
ROA 0.088
SkinSen 0.16
Carcinogencity 0.949
EI 0.822
Respiratory 0.893
NR-Aromatase 0.008
Antiviral No
Prediction 0.655494