Chemoinformaics analysis of BORNEOL-ISOVALERATE


Molecular Weight 238.371 nRot 3
Heavy Atom Molecular Weight 212.163 nRig 9
Exact Molecular Weight 238.193 nRing 2
Solubility: LogS -5.327 nHRing 0
Solubility: LogP 4.456 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 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 15 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 43.9906
nHD 0 BPOL 28.6874
QED 0.699
Synth 4.148
Natural Product Likeliness 1.903
NR-PPAR-gamma 0.184
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.632
Pgp-sub 0
HIA 0.007
CACO-2 -4.541
MDCK 0.0000227
BBB 0.566
PPB 0.946261
VDSS 0.655
FU 0.0857874
CYP1A2-inh 0.112
CYP1A2-sub 0.188
CYP2c19-inh 0.172
CYP2c19-sub 0.905
CYP2c9-inh 0.34
CYP2c9-sub 0.896
CYP2d6-inh 0.004
CYP2d6-sub 0.309
CYP3a4-inh 0.253
CYP3a4-sub 0.236
CL 13.688
T12 0.166
hERG 0.014
Ames 0.008
ROA 0.021
SkinSen 0.893
Carcinogencity 0.115
EI 0.915
Respiratory 0.386
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.861861