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

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Chemoinformaics analysis of Scroside C


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 -2.201 nHRing 3
Solubility: LogP -0.552 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 5.367
Natural Product Likeliness 1.389
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.995
HIA 0.998
CACO-2 -6.715
Distribution
MDCK 0.0000978
BBB 0.185
PPB 0.813302
VDSS 0.305
Metabolism
FU 0.132654
CYP1A2-inh 0.016
CYP1A2-sub 0.023
CYP2c19-inh 0.013
CYP2c19-sub 0.062
CYP2c9-inh 0.001
CYP2c9-sub 0.054
CYP2d6-inh 0.004
CYP2d6-sub 0.137
CYP3a4-inh 0.02
CYP3a4-sub 0.021
Excretion
CL 0.844
T12 0.841
Toxicity
hERG 0.432
Ames 0.1
ROA 0.015
SkinSen 0.91
Carcinogencity 0.021
EI 0.008
Respiratory 0.014
NR-Aromatase 0.717
Antiviral Prediction
Antiviral Yes
Prediction 0.676177
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