Chemoinformaics analysis of (1S,2R,4S)-(-)-Bornyl Acetate


Molecular Weight 196.29 nRot 1
Heavy Atom Molecular Weight 176.13 nRig 9
Exact Molecular Weight 196.146 nRing 2
Solubility: LogS -3.388 nHRing 0
Solubility: LogP 3.263 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.603
Synth 4.086
Natural Product Likeliness 2.33
NR-PPAR-gamma 0.28
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.064
Pgp-sub 0
HIA 0.004
CACO-2 -4.552
MDCK 0.0000236
BBB 0.798
PPB 0.841726
VDSS 1.149
FU 0.379005
CYP1A2-inh 0.103
CYP1A2-sub 0.15
CYP2c19-inh 0.055
CYP2c19-sub 0.904
CYP2c9-inh 0.108
CYP2c9-sub 0.754
CYP2d6-inh 0.007
CYP2d6-sub 0.594
CYP3a4-inh 0.11
CYP3a4-sub 0.245
CL 6.063
T12 0.243
hERG 0.013
Ames 0.009
ROA 0.017
SkinSen 0.795
Carcinogencity 0.128
EI 0.965
Respiratory 0.33
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.609003