Chemoinformaics analysis of Mercapto-p-menthan-3-one, cis-


Molecular Weight 186.32 nRot 1
Heavy Atom Molecular Weight 168.176 nRig 7
Exact Molecular Weight 186.108 nRing 1
Solubility: LogS -1.713 nHRing 0
Solubility: LogP 1.952 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 32.4043
nHD 1 BPOL 21.3857
QED 0.623
Synth 4.331
Natural Product Likeliness 1.782
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.285
MDCK 0.0000203
BBB 0.235
PPB 0.95936
VDSS 1.25
FU 0.0710004
CYP1A2-inh 0.05
CYP1A2-sub 0.48
CYP2c19-inh 0.026
CYP2c19-sub 0.888
CYP2c9-inh 0.05
CYP2c9-sub 0.373
CYP2d6-inh 0.004
CYP2d6-sub 0.236
CYP3a4-inh 0.131
CYP3a4-sub 0.427
CL 16.08
T12 0.623
hERG 0.008
Ames 0.006
ROA 0.185
SkinSen 0.206
Carcinogencity 0.904
EI 0.189
Respiratory 0.063
NR-Aromatase 0.004
Antiviral No
Prediction 0.930817