Chemoinformaics analysis of (+)-ALPHA-CURCUMENE


Molecular Weight 202.341 nRot 4
Heavy Atom Molecular Weight 180.165 nRig 7
Exact Molecular Weight 202.172 nRing 1
Solubility: LogS -5.841 nHRing 0
Solubility: LogP 5.9 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 39.7194
nHD 0 BPOL 22.0706
QED 0.612
Synth 2.435
Natural Product Likeliness 0.873
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.787
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.375
MDCK 0.0000129
BBB 0.24
PPB 0.985855
VDSS 4.736
FU 0.0331083
CYP1A2-inh 0.95
CYP1A2-sub 0.846
CYP2c19-inh 0.851
CYP2c19-sub 0.815
CYP2c9-inh 0.826
CYP2c9-sub 0.875
CYP2d6-inh 0.456
CYP2d6-sub 0.579
CYP3a4-inh 0.503
CYP3a4-sub 0.512
CL 12.748
T12 0.068
hERG 0.028
Ames 0.015
ROA 0.025
SkinSen 0.589
Carcinogencity 0.089
EI 0.985
Respiratory 0.028
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.745766