Chemoinformaics analysis of Ziza-6(13)-en-12-yl acetate


Molecular Weight 262.393 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 20
Exact Molecular Weight 262.193 nRing 3
Solubility: LogS -7.005 nHRing 0
Solubility: LogP 7.272 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 47.3306
nHD 0 BPOL 28.6874
QED 0.518
Synth 4.148
Natural Product Likeliness 2.212
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.114
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.802
MDCK 0.0000155
BBB 0.848
PPB 0.985349
VDSS 1.606
FU 0.0156716
CYP1A2-inh 0.063
CYP1A2-sub 0.353
CYP2c19-inh 0.076
CYP2c19-sub 0.927
CYP2c9-inh 0.098
CYP2c9-sub 0.677
CYP2d6-inh 0.001
CYP2d6-sub 0.321
CYP3a4-inh 0.145
CYP3a4-sub 0.314
CL 18.341
T12 0.025
hERG 0.137
Ames 0.023
ROA 0.01
SkinSen 0.956
Carcinogencity 0.014
EI 0.021
Respiratory 0.48
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.625752