Chemoinformaics analysis of ALPHA-CARYOPHYLLENE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -5.873 nHRing 0
Solubility: LogP 6.646 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.485
Synth 3.693
Natural Product Likeliness 3.18
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.107
Pgp-sub 0
HIA 0.003
CACO-2 -4.425
MDCK 0.0000158
BBB 0.111
PPB 0.930243
VDSS 5.367
FU 0.0605725
CYP1A2-inh 0.912
CYP1A2-sub 0.173
CYP2c19-inh 0.65
CYP2c19-sub 0.416
CYP2c9-inh 0.583
CYP2c9-sub 0.921
CYP2d6-inh 0.107
CYP2d6-sub 0.549
CYP3a4-inh 0.393
CYP3a4-sub 0.189
CL 8.432
T12 0.095
hERG 0.005
Ames 0.002
ROA 0.006
SkinSen 0.953
Carcinogencity 0.938
EI 0.979
Respiratory 0.008
NR-Aromatase 0.034
Antiviral Yes
Prediction 0.80839