OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Scroside A


Physiochemical Properties
Molecular Weight 830.786 nRot 16
Heavy Atom Molecular Weight 780.386 nRig 32
Exact Molecular Weight 830.284 nRing 5
Solubility: LogS -2.18 nHRing 3
Solubility: LogP -0.436 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 58 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 21 No. of Arom Bond 12
nHA 21 APOL 111.972
nHD 11 BPOL 66.6524
Medicinal Chemistry Properties
QED 0.057
Synth 5.352
Natural Product Likeliness 1.381
NR-PPAR-gamma 0.109
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.997
HIA 0.999
CACO-2 -6.7
Distribution
MDCK 0.0000885
BBB 0.157
PPB 0.861102
VDSS 0.363
Metabolism
FU 0.115709
CYP1A2-inh 0.011
CYP1A2-sub 0.033
CYP2c19-inh 0.019
CYP2c19-sub 0.066
CYP2c9-inh 0.001
CYP2c9-sub 0.071
CYP2d6-inh 0.006
CYP2d6-sub 0.151
CYP3a4-inh 0.014
CYP3a4-sub 0.012
Excretion
CL 0.775
T12 0.863
Toxicity
hERG 0.522
Ames 0.097
ROA 0.036
SkinSen 0.936
Carcinogencity 0.039
EI 0.016
Respiratory 0.01
NR-Aromatase 0.685
Antiviral Prediction
Antiviral Yes
Prediction 0.705848
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