Chemoinformaics analysis of GERANYL-BUTYRATE


Molecular Weight 224.344 nRot 7
Heavy Atom Molecular Weight 200.152 nRig 3
Exact Molecular Weight 224.178 nRing 0
Solubility: LogS -4.588 nHRing 0
Solubility: LogP 5.191 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 40.987
nHD 0 BPOL 26.681
QED 0.482
Synth 2.509
Natural Product Likeliness 1.896
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.908
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.441
MDCK 0.000024
BBB 0.245
PPB 0.940616
VDSS 3.944
FU 0.0480506
CYP1A2-inh 0.978
CYP1A2-sub 0.145
CYP2c19-inh 0.666
CYP2c19-sub 0.464
CYP2c9-inh 0.496
CYP2c9-sub 0.852
CYP2d6-inh 0.09
CYP2d6-sub 0.105
CYP3a4-inh 0.202
CYP3a4-sub 0.215
CL 16.195
T12 0.494
hERG 0.017
Ames 0.005
ROA 0.026
SkinSen 0.934
Carcinogencity 0.24
EI 0.957
Respiratory 0.116
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.789301