Chemoinformaics analysis of PHYSCION-8-O-BETA-D-GENTIOBIOSIDE


Molecular Weight 608.549 nRot 7
Heavy Atom Molecular Weight 576.293 nRig 30
Exact Molecular Weight 608.174 nRing 5
Solubility: LogS -2.329 nHRing 2
Solubility: LogP -0.333 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
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 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 80.1274
nHD 8 BPOL 42.5186
QED 0.138
Synth 4.668
Natural Product Likeliness 1.592
NR-PPAR-gamma 0.812
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.217
Pgp-sub 0.995
HIA 0.99
CACO-2 -6.194
MDCK 0.0000718
BBB 0.283
PPB 0.686058
VDSS 0.62
FU 0.136764
CYP1A2-inh 0.012
CYP1A2-sub 0.036
CYP2c19-inh 0.009
CYP2c19-sub 0.059
CYP2c9-inh 0.001
CYP2c9-sub 0.104
CYP2d6-inh 0.004
CYP2d6-sub 0.147
CYP3a4-inh 0.021
CYP3a4-sub 0.04
CL 1.381
T12 0.178
hERG 0.032
Ames 0.819
ROA 0.027
SkinSen 0.011
Carcinogencity 0.606
EI 0.014
Respiratory 0.012
NR-Aromatase 0.614
Antiviral Yes
Prediction 0.736231