Chemoinformaics analysis of (-)-BETA-CURCUMENE


Molecular Weight 204.357 nRot 4
Heavy Atom Molecular Weight 180.165 nRig 7
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -5.595 nHRing 0
Solubility: LogP 6.279 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 0.563
Synth 3.846
Natural Product Likeliness 2.917
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.739
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.516
MDCK 0.0000155
BBB 0.213
PPB 0.938761
VDSS 6.233
FU 0.0485735
CYP1A2-inh 0.948
CYP1A2-sub 0.164
CYP2c19-inh 0.586
CYP2c19-sub 0.6
CYP2c9-inh 0.628
CYP2c9-sub 0.853
CYP2d6-inh 0.285
CYP2d6-sub 0.345
CYP3a4-inh 0.438
CYP3a4-sub 0.227
CL 16.506
T12 0.124
hERG 0.006
Ames 0.003
ROA 0.012
SkinSen 0.364
Carcinogencity 0.901
EI 0.888
Respiratory 0.027
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.80714