Chemoinformaics analysis of 1’- hydroxychavicol


Molecular Weight 192.214 nRot 3
Heavy Atom Molecular Weight 180.118 nRig 8
Exact Molecular Weight 192.079 nRing 1
Solubility: LogS -2.058 nHRing 0
Solubility: LogP 1.257 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 28.7775
nHD 1 BPOL 14.6425
QED 0.451
Synth 2.635
Natural Product Likeliness 1.021
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.011
CACO-2 -4.374
MDCK 0.0000246
BBB 0.969
PPB 0.60757
VDSS 0.359
FU 0.390361
CYP1A2-inh 0.117
CYP1A2-sub 0.188
CYP2c19-inh 0.188
CYP2c19-sub 0.575
CYP2c9-inh 0.078
CYP2c9-sub 0.927
CYP2d6-inh 0.009
CYP2d6-sub 0.751
CYP3a4-inh 0.031
CYP3a4-sub 0.368
CL 2.084
T12 0.678
hERG 0.029
Ames 0.105
ROA 0.198
SkinSen 0.118
Carcinogencity 0.513
EI 0.618
Respiratory 0.244
NR-Aromatase 0.006
Antiviral No
Prediction 0.709697