Chemoinformaics analysis of Dalspinin-7-O-beta-D-galactopyranoside


Molecular Weight 490.417 nRot 5
Heavy Atom Molecular Weight 468.241 nRig 28
Exact Molecular Weight 490.111 nRing 5
Solubility: LogS -4.081 nHRing 3
Solubility: LogP 0.068 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 62.7034
nHD 5 BPOL 33.3546
QED 0.326
Synth 4.049
Natural Product Likeliness 1.826
NR-PPAR-gamma 0.874
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.832
HIA 0.028
CACO-2 -6.1
MDCK 0.00003
BBB 0.13
PPB 0.780198
VDSS 0.804
FU 0.156994
CYP1A2-inh 0.044
CYP1A2-sub 0.297
CYP2c19-inh 0.023
CYP2c19-sub 0.097
CYP2c9-inh 0.012
CYP2c9-sub 0.35
CYP2d6-inh 0.347
CYP2d6-sub 0.226
CYP3a4-inh 0.515
CYP3a4-sub 0.034
CL 2.936
T12 0.21
hERG 0.051
Ames 0.422
ROA 0.113
SkinSen 0.041
Carcinogencity 0.808
EI 0.008
Respiratory 0.023
NR-Aromatase 0.271
Antiviral Yes
Prediction 0.830319