Chemoinformaics analysis of SOPHORANOL


Molecular Weight 264.369 nRot 0
Heavy Atom Molecular Weight 240.177 nRig 21
Exact Molecular Weight 264.184 nRing 4
Solubility: LogS -1.751 nHRing 4
Solubility: LogP 0.897 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 44.857
nHD 1 BPOL 28.365
QED 0.709
Synth 4.179
Natural Product Likeliness 1.696
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.421
Pgp-sub 0.003
HIA 0.59
CACO-2 -4.91
MDCK 0.0000104
BBB 0.796
PPB 0.133527
VDSS 2.116
FU 0.801842
CYP1A2-inh 0.01
CYP1A2-sub 0.096
CYP2c19-inh 0.02
CYP2c19-sub 0.827
CYP2c9-inh 0.004
CYP2c9-sub 0.053
CYP2d6-inh 0.113
CYP2d6-sub 0.556
CYP3a4-inh 0.021
CYP3a4-sub 0.395
CL 13.066
T12 0.161
hERG 0.015
Ames 0.01
ROA 0.123
SkinSen 0.312
Carcinogencity 0.469
EI 0.013
Respiratory 0.441
NR-Aromatase 0.083
Antiviral Yes
Prediction 0.739986