Chemoinformaics analysis of trans-Verbenyl acetate


Molecular Weight 194.274 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 9
Exact Molecular Weight 194.131 nRing 3
Solubility: LogS -2.832 nHRing 0
Solubility: LogP 2.761 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 0.473
Synth 4.613
Natural Product Likeliness 2.979
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.044
Pgp-sub 0.003
HIA 0.012
CACO-2 -4.489
MDCK 0.0000227
BBB 0.973
PPB 0.640494
VDSS 1.387
FU 0.420115
CYP1A2-inh 0.158
CYP1A2-sub 0.112
CYP2c19-inh 0.088
CYP2c19-sub 0.848
CYP2c9-inh 0.293
CYP2c9-sub 0.524
CYP2d6-inh 0.013
CYP2d6-sub 0.588
CYP3a4-inh 0.067
CYP3a4-sub 0.326
CL 6.638
T12 0.158
hERG 0.007
Ames 0.007
ROA 0.091
SkinSen 0.073
Carcinogencity 0.047
EI 0.258
Respiratory 0.922
NR-Aromatase 0.004
Antiviral No
Prediction 0.604412