Chemoinformaics analysis of 12-Acetoxycaryophyllene-4,5-epoxide


Molecular Weight 280.408 nRot 2
Heavy Atom Molecular Weight 252.184 nRig 15
Exact Molecular Weight 280.204 nRing 3
Solubility: LogS -4.607 nHRing 1
Solubility: LogP 4.216 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 49.4662
nHD 0 BPOL 32.4298
QED 0.573
Synth 4.628
Natural Product Likeliness 2.996
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.86
Pgp-sub 0
HIA 0.004
CACO-2 -4.786
MDCK 0.0000234
BBB 0.613
PPB 0.899075
VDSS 1.46
FU 0.117299
CYP1A2-inh 0.082
CYP1A2-sub 0.214
CYP2c19-inh 0.102
CYP2c19-sub 0.895
CYP2c9-inh 0.224
CYP2c9-sub 0.143
CYP2d6-inh 0.011
CYP2d6-sub 0.692
CYP3a4-inh 0.121
CYP3a4-sub 0.366
CL 10.957
T12 0.15
hERG 0.026
Ames 0.045
ROA 0.027
SkinSen 0.824
Carcinogencity 0.104
EI 0.085
Respiratory 0.661
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.613613