Chemoinformaics analysis of Caryophyllenyl alcohol


Molecular Weight 367.469 nRot 2
Heavy Atom Molecular Weight 340.253 nRig 19
Exact Molecular Weight 367.202 nRing 6
Solubility: LogS -4.211 nHRing 5
Solubility: LogP 3.049 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 3
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 3 APOL 59.3494
nHD 2 BPOL 32.5406
QED 0.836
Synth 2.847
Natural Product Likeliness 1.782
NR-PPAR-gamma 0.469
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.015
Pgp-sub 0.026
HIA 0.007
CACO-2 -4.962
MDCK 0.0000134
BBB 0.138
PPB 0.954859
VDSS 0.952
FU 0.0351831
CYP1A2-inh 0.925
CYP1A2-sub 0.843
CYP2c19-inh 0.208
CYP2c19-sub 0.122
CYP2c9-inh 0.126
CYP2c9-sub 0.861
CYP2d6-inh 0.447
CYP2d6-sub 0.896
CYP3a4-inh 0.382
CYP3a4-sub 0.185
CL 10.827
T12 0.596
hERG 0.134
Ames 0.723
ROA 0.441
SkinSen 0.666
Carcinogencity 0.302
EI 0.671
Respiratory 0.828
NR-Aromatase 0.8
Antiviral Yes
Prediction 0.649262