Chemoinformaics analysis of Isorhamnetin 3-sophoroside


Molecular Weight 640.547 nRot 8
Heavy Atom Molecular Weight 608.291 nRig 30
Exact Molecular Weight 640.164 nRing 5
Solubility: LogS -3.473 nHRing 3
Solubility: LogP -1.039 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 17 APOL 81.7314
nHD 10 BPOL 43.3866
QED 0.123
Synth 4.754
Natural Product Likeliness 1.852
NR-PPAR-gamma 0.872
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.984
HIA 0.964
CACO-2 -6.365
MDCK 0.0000856
BBB 0.301
PPB 0.778456
VDSS 0.675
FU 0.246504
CYP1A2-inh 0.008
CYP1A2-sub 0.031
CYP2c19-inh 0.005
CYP2c19-sub 0.055
CYP2c9-inh 0.001
CYP2c9-sub 0.183
CYP2d6-inh 0.003
CYP2d6-sub 0.164
CYP3a4-inh 0.013
CYP3a4-sub 0.004
CL 1.291
T12 0.566
hERG 0.017
Ames 0.732
ROA 0.045
SkinSen 0.017
Carcinogencity 0.044
EI 0.005
Respiratory 0.01
NR-Aromatase 0.893
Antiviral Yes
Prediction 0.79227