Chemoinformaics analysis of CIS-PIPERITONE OXIDE


Molecular Weight 168.236 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 9
Exact Molecular Weight 168.115 nRing 2
Solubility: LogS -2.069 nHRing 1
Solubility: LogP 2.105 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
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 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 0 BPOL 18.6553
QED 0.558
Synth 4.036
Natural Product Likeliness 3.039
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.373
MDCK 0.0000259
BBB 0.893
PPB 0.615373
VDSS 1.702
FU 0.389271
CYP1A2-inh 0.075
CYP1A2-sub 0.718
CYP2c19-inh 0.025
CYP2c19-sub 0.917
CYP2c9-inh 0.039
CYP2c9-sub 0.102
CYP2d6-inh 0.006
CYP2d6-sub 0.455
CYP3a4-inh 0.024
CYP3a4-sub 0.377
CL 14.569
T12 0.616
hERG 0.012
Ames 0.223
ROA 0.559
SkinSen 0.436
Carcinogencity 0.115
EI 0.821
Respiratory 0.746
NR-Aromatase 0.006
Antiviral No
Prediction 0.936396