Chemoinformaics analysis of 12-Hydroxy-beta-caryophyllene acetate


Molecular Weight 262.393 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 14
Exact Molecular Weight 262.193 nRing 2
Solubility: LogS -4.256 nHRing 0
Solubility: LogP 3.891 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 47.3306
nHD 0 BPOL 28.6874
QED 0.549
Synth 4.47
Natural Product Likeliness 3.161
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.042
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.666
MDCK 0.0000245
BBB 0.815
PPB 0.7035
VDSS 0.906
FU 0.3528
CYP1A2-inh 0.343
CYP1A2-sub 0.176
CYP2c19-inh 0.273
CYP2c19-sub 0.884
CYP2c9-inh 0.173
CYP2c9-sub 0.422
CYP2d6-inh 0.121
CYP2d6-sub 0.619
CYP3a4-inh 0.503
CYP3a4-sub 0.328
CL 4.26
T12 0.605
hERG 0.025
Ames 0.015
ROA 0.038
SkinSen 0.609
Carcinogencity 0.584
EI 0.348
Respiratory 0.593
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.791563