Chemoinformaics analysis of cis-Verbenyl acetate


Molecular Weight 194.274 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 42
Exact Molecular Weight 194.131 nRing 3
Solubility: LogS -3.176 nHRing 0
Solubility: LogP 5.059 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 1
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 0.27
Synth 5.759
Natural Product Likeliness 1.952
NR-PPAR-gamma 0.069
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.026
HIA 0.007
CACO-2 -5.523
MDCK 0.0000204
BBB 0.163
PPB 0.873093
VDSS 0.993
FU 0.105099
CYP1A2-inh 0.067
CYP1A2-sub 0.966
CYP2c19-inh 0.055
CYP2c19-sub 0.953
CYP2c9-inh 0.033
CYP2c9-sub 0.443
CYP2d6-inh 0.016
CYP2d6-sub 0.952
CYP3a4-inh 0.036
CYP3a4-sub 0.95
CL 9.783
T12 0.487
hERG 0.957
Ames 0.117
ROA 0.161
SkinSen 0.927
Carcinogencity 0.046
EI 0.004
Respiratory 0.344
NR-Aromatase 0.661
Antiviral No
Prediction 0.604412