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Chemoinformaics analysis of Stachysoside A


Physiochemical Properties
Molecular Weight 756.707 nRot 12
Heavy Atom Molecular Weight 712.355 nRig 32
Exact Molecular Weight 756.248 nRing 5
Solubility: LogS -2.405 nHRing 3
Solubility: LogP -0.259 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 3
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 19 APOL 101.357
nHD 11 BPOL 57.1611
Medicinal Chemistry Properties
QED 0.06
Synth 5.319
Natural Product Likeliness 1.791
NR-PPAR-gamma 0.221
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.997
HIA 0.996
CACO-2 -6.686
Distribution
MDCK 0.0000514
BBB 0.135
PPB 0.919937
VDSS 0.158
Metabolism
FU 0.117993
CYP1A2-inh 0.033
CYP1A2-sub 0.011
CYP2c19-inh 0.042
CYP2c19-sub 0.049
CYP2c9-inh 0.028
CYP2c9-sub 0.094
CYP2d6-inh 0.009
CYP2d6-sub 0.123
CYP3a4-inh 0.042
CYP3a4-sub 0.007
Excretion
CL 0.459
T12 0.751
Toxicity
hERG 0.195
Ames 0.274
ROA 0.055
SkinSen 0.968
Carcinogencity 0.028
EI 0.02
Respiratory 0.027
NR-Aromatase 0.851
Antiviral Prediction
Antiviral Yes
Prediction 0.69157
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