Chemoinformaics analysis of 22-dehydroclerosterol-3-O-b-D-glucopyranoside


Molecular Weight 572.827 nRot 8
Heavy Atom Molecular Weight 516.379 nRig 28
Exact Molecular Weight 572.408 nRing 5
Solubility: LogS -4.273 nHRing 1
Solubility: LogP 5.424 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 97 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 100.602
nHD 4 BPOL 59.6516
QED 0.285
Synth 5.253
Natural Product Likeliness 2.935
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.028
Pgp-sub 0.002
HIA 0.174
CACO-2 -4.799
MDCK 0.0000169
BBB 0.058
PPB 0.983025
VDSS 1.889
FU 0.0216848
CYP1A2-inh 0.003
CYP1A2-sub 0.461
CYP2c19-inh 0.007
CYP2c19-sub 0.86
CYP2c9-inh 0.024
CYP2c9-sub 0.103
CYP2d6-inh 0.002
CYP2d6-sub 0.774
CYP3a4-inh 0.185
CYP3a4-sub 0.428
CL 3.473
T12 0.019
hERG 0.008
Ames 0.064
ROA 0.106
SkinSen 0.007
Carcinogencity 0.076
EI 0.005
Respiratory 0.645
NR-Aromatase 0.087
Antiviral No
Prediction 0.613072