Chemoinformaics analysis of Geranyl octanoate


Molecular Weight 280.452 nRot 11
Heavy Atom Molecular Weight 248.196 nRig 3
Exact Molecular Weight 280.24 nRing 0
Solubility: LogS -6.23 nHRing 0
Solubility: LogP 6.572 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 53.0014
nHD 0 BPOL 34.7066
QED 0.28
Synth 2.376
Natural Product Likeliness 1.624
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.243
Pgp-sub 0.004
HIA 0.007
CACO-2 -4.585
MDCK 0.0000201
BBB 0.64
PPB 0.986185
VDSS 3.503
FU 0.0301248
CYP1A2-inh 0.947
CYP1A2-sub 0.179
CYP2c19-inh 0.574
CYP2c19-sub 0.116
CYP2c9-inh 0.581
CYP2c9-sub 0.906
CYP2d6-inh 0.452
CYP2d6-sub 0.078
CYP3a4-inh 0.504
CYP3a4-sub 0.159
CL 9.629
T12 0.34
hERG 0.019
Ames 0.002
ROA 0.014
SkinSen 0.959
Carcinogencity 0.074
EI 0.952
Respiratory 0.312
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.617119