Chemoinformaics analysis of 2-Epi-P-Menthane-8-Thiol-1-One


Molecular Weight 170.321 nRot 1
Heavy Atom Molecular Weight 152.177 nRig 6
Exact Molecular Weight 170.113 nRing 1
Solubility: LogS -4.186 nHRing 0
Solubility: LogP 4.412 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 31.6023
nHD 1 BPOL 20.5177
QED 0.452
Synth 3.633
Natural Product Likeliness 1.466
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -4.279
MDCK 0.0000209
BBB 0.283
PPB 0.998755
VDSS 4.066
FU 0.0255854
CYP1A2-inh 0.666
CYP1A2-sub 0.372
CYP2c19-inh 0.214
CYP2c19-sub 0.823
CYP2c9-inh 0.154
CYP2c9-sub 0.79
CYP2d6-inh 0.008
CYP2d6-sub 0.458
CYP3a4-inh 0.029
CYP3a4-sub 0.226
CL 14.581
T12 0.311
hERG 0.01
Ames 0.006
ROA 0.019
SkinSen 0.27
Carcinogencity 0.353
EI 0.978
Respiratory 0.463
NR-Aromatase 0.007
Antiviral No
Prediction 0.929017