Chemoinformaics analysis of Hydroxysugiresinol


Molecular Weight 302.326 nRot 2
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 302.115 nRing 3
Solubility: LogS -2.918 nHRing 1
Solubility: LogP 1.901 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 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 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 44.4023
nHD 4 BPOL 19.7937
QED 0.64
Synth 3.398
Natural Product Likeliness 1.107
NR-PPAR-gamma 0.441
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.721
HIA 0.044
CACO-2 -4.883
MDCK 0.00000751
BBB 0.032
PPB 0.939076
VDSS 0.891
FU 0.0792499
CYP1A2-inh 0.136
CYP1A2-sub 0.113
CYP2c19-inh 0.126
CYP2c19-sub 0.066
CYP2c9-inh 0.508
CYP2c9-sub 0.926
CYP2d6-inh 0.381
CYP2d6-sub 0.59
CYP3a4-inh 0.446
CYP3a4-sub 0.335
CL 17.545
T12 0.835
hERG 0.068
Ames 0.568
ROA 0.637
SkinSen 0.957
Carcinogencity 0.673
EI 0.935
Respiratory 0.557
NR-Aromatase 0.568
Antiviral Yes
Prediction 0.55362