Chemoinformaics analysis of TRANS-VERBENYL ISOVALERATE


Molecular Weight 236.355 nRot 3
Heavy Atom Molecular Weight 212.163 nRig 9
Exact Molecular Weight 236.178 nRing 3
Solubility: LogS -4.925 nHRing 0
Solubility: LogP 4.178 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 42.657
nHD 0 BPOL 26.681
QED 0.553
Synth 4.604
Natural Product Likeliness 2.27
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.446
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.472
MDCK 0.0000229
BBB 0.816
PPB 0.908616
VDSS 1.038
FU 0.0740363
CYP1A2-inh 0.116
CYP1A2-sub 0.111
CYP2c19-inh 0.275
CYP2c19-sub 0.854
CYP2c9-inh 0.554
CYP2c9-sub 0.824
CYP2d6-inh 0.008
CYP2d6-sub 0.285
CYP3a4-inh 0.143
CYP3a4-sub 0.337
CL 12.908
T12 0.08
hERG 0.006
Ames 0.006
ROA 0.105
SkinSen 0.074
Carcinogencity 0.045
EI 0.129
Respiratory 0.892
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.87701