Chemoinformaics analysis of ALPHA-SPINASTEROL-GENTIOBIOSIDE


Molecular Weight 736.984 nRot 11
Heavy Atom Molecular Weight 668.44 nRig 33
Exact Molecular Weight 736.476 nRing 6
Solubility: LogS -3.646 nHRing 2
Solubility: LogP 3.85 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 120 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 122.634
nHD 7 BPOL 75.1621
QED 0.155
Synth 5.752
Natural Product Likeliness 2.425
NR-PPAR-gamma 0.017
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.178
Pgp-sub 0.01
HIA 0.877
CACO-2 -5.025
MDCK 0.0000674
BBB 0.043
PPB 0.98261
VDSS 0.837
FU 0.0191066
CYP1A2-inh 0
CYP1A2-sub 0.126
CYP2c19-inh 0.001
CYP2c19-sub 0.268
CYP2c9-inh 0.001
CYP2c9-sub 0.071
CYP2d6-inh 0
CYP2d6-sub 0.131
CYP3a4-inh 0.088
CYP3a4-sub 0.163
CL 0.814
T12 0.017
hERG 0.004
Ames 0.09
ROA 0.105
SkinSen 0.004
Carcinogencity 0.024
EI 0.003
Respiratory 0.759
NR-Aromatase 0.043
Antiviral Yes
Prediction 0.83036