Chemoinformaics analysis of 7-Hydroxyhinokinin


Molecular Weight 386.356 nRot 4
Heavy Atom Molecular Weight 368.212 nRig 26
Exact Molecular Weight 386.1 nRing 5
Solubility: LogS -3.387 nHRing 3
Solubility: LogP 2.166 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 51.8183
nHD 2 BPOL 27.6057
QED 0.768
Synth 3.76
Natural Product Likeliness 1.323
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.907
MDCK 0.0000253
BBB 0.06
PPB 0.967601
VDSS 0.859
FU 0.0487921
CYP1A2-inh 0.935
CYP1A2-sub 0.158
CYP2c19-inh 0.952
CYP2c19-sub 0.175
CYP2c9-inh 0.809
CYP2c9-sub 0.863
CYP2d6-inh 0.978
CYP2d6-sub 0.678
CYP3a4-inh 0.951
CYP3a4-sub 0.376
CL 17.136
T12 0.23
hERG 0.08
Ames 0.084
ROA 0.08
SkinSen 0.421
Carcinogencity 0.839
EI 0.264
Respiratory 0.097
NR-Aromatase 0.095
Antiviral Yes
Prediction 0.601276