Chemoinformaics analysis of Caryophylleneoxide


Molecular Weight 241.287 nRot 1
Heavy Atom Molecular Weight 222.135 nRig 8
Exact Molecular Weight 241.131 nRing 1
Solubility: LogS -1.692 nHRing 1
Solubility: LogP 2.01 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 37.0171
nHD 1 BPOL 24.2429
QED 0.751
Synth 2.476
Natural Product Likeliness -0.427
NR-PPAR-gamma 0.849
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.985
MDCK 0.0000659
BBB 0.027
PPB 0.740892
VDSS 0.235
FU 0.335503
CYP1A2-inh 0.019
CYP1A2-sub 0.075
CYP2c19-inh 0.018
CYP2c19-sub 0.241
CYP2c9-inh 0.012
CYP2c9-sub 0.958
CYP2d6-inh 0.181
CYP2d6-sub 0.176
CYP3a4-inh 0.009
CYP3a4-sub 0.103
CL 8.958
T12 0.924
hERG 0.002
Ames 0.027
ROA 0.017
SkinSen 0.507
Carcinogencity 0.945
EI 0.592
Respiratory 0.034
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.650746