Chemoinformaics analysis of 8-ISOBUTYRYLOXY ISOBORNYL ISOBUTYRATE


Molecular Weight 310.434 nRot 5
Heavy Atom Molecular Weight 280.194 nRig 10
Exact Molecular Weight 310.214 nRing 2
Solubility: LogS -4.577 nHRing 0
Solubility: LogP 4.092 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 53.2718
nHD 0 BPOL 35.3042
QED 0.728
Synth 4.747
Natural Product Likeliness 1.953
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.987
Pgp-sub 0
HIA 0.013
CACO-2 -4.783
MDCK 0.0000232
BBB 0.699
PPB 0.835065
VDSS 1.169
FU 0.219299
CYP1A2-inh 0.066
CYP1A2-sub 0.291
CYP2c19-inh 0.168
CYP2c19-sub 0.948
CYP2c9-inh 0.183
CYP2c9-sub 0.168
CYP2d6-inh 0.01
CYP2d6-sub 0.367
CYP3a4-inh 0.502
CYP3a4-sub 0.496
CL 8.239
T12 0.161
hERG 0.014
Ames 0.015
ROA 0.047
SkinSen 0.456
Carcinogencity 0.1
EI 0.255
Respiratory 0.125
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.816654