Chemoinformaics analysis of Caryophyllene oxide


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -5.153 nHRing 1
Solubility: LogP 4.474 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.445
Synth 4.59
Natural Product Likeliness 3.678
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.034
Pgp-sub 0
HIA 0.003
CACO-2 -4.679
MDCK 0.0000179
BBB 0.745
PPB 0.862414
VDSS 1.469
FU 0.11126
CYP1A2-inh 0.107
CYP1A2-sub 0.309
CYP2c19-inh 0.11
CYP2c19-sub 0.933
CYP2c9-inh 0.215
CYP2c9-sub 0.452
CYP2d6-inh 0.013
CYP2d6-sub 0.89
CYP3a4-inh 0.047
CYP3a4-sub 0.361
CL 15.503
T12 0.083
hERG 0.019
Ames 0.055
ROA 0.093
SkinSen 0.533
Carcinogencity 0.112
EI 0.383
Respiratory 0.812
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.850109