Chemoinformaics analysis of (-)-BORNYL-FERULATE


Molecular Weight 330.424 nRot 4
Heavy Atom Molecular Weight 304.216 nRig 16
Exact Molecular Weight 330.183 nRing 3
Solubility: LogS -5.056 nHRing 0
Solubility: LogP 4.349 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 53.9446
nHD 1 BPOL 30.4234
QED 0.665
Synth 4.099
Natural Product Likeliness 1.759
NR-PPAR-gamma 0.966
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.931
Pgp-sub 0.007
HIA 0.006
CACO-2 -4.734
MDCK 0.000022
BBB 0.164
PPB 0.987733
VDSS 2.116
FU 0.0219264
CYP1A2-inh 0.368
CYP1A2-sub 0.905
CYP2c19-inh 0.694
CYP2c19-sub 0.85
CYP2c9-inh 0.501
CYP2c9-sub 0.954
CYP2d6-inh 0.36
CYP2d6-sub 0.912
CYP3a4-inh 0.611
CYP3a4-sub 0.316
CL 12.243
T12 0.388
hERG 0.148
Ames 0.011
ROA 0.076
SkinSen 0.95
Carcinogencity 0.109
EI 0.429
Respiratory 0.935
NR-Aromatase 0.802
Antiviral Yes
Prediction 0.681861