Chemoinformaics analysis of CHRYSOPHANOL-1-BETA-GENTIOBIOSIDE


Molecular Weight 578.523 nRot 6
Heavy Atom Molecular Weight 548.283 nRig 30
Exact Molecular Weight 578.164 nRing 5
Solubility: LogS -2.145 nHRing 2
Solubility: LogP -0.496 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 76.3218
nHD 8 BPOL 38.7762
QED 0.151
Synth 4.584
Natural Product Likeliness 1.617
NR-PPAR-gamma 0.882
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.183
Pgp-sub 0.972
HIA 0.987
CACO-2 -6.213
MDCK 0.0000536
BBB 0.303
PPB 0.704584
VDSS 0.632
FU 0.170535
CYP1A2-inh 0.015
CYP1A2-sub 0.021
CYP2c19-inh 0.009
CYP2c19-sub 0.056
CYP2c9-inh 0.001
CYP2c9-sub 0.106
CYP2d6-inh 0.009
CYP2d6-sub 0.138
CYP3a4-inh 0.018
CYP3a4-sub 0.037
CL 1.386
T12 0.192
hERG 0.017
Ames 0.779
ROA 0.031
SkinSen 0.024
Carcinogencity 0.744
EI 0.016
Respiratory 0.007
NR-Aromatase 0.706
Antiviral Yes
Prediction 0.859019