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Chemoinformaics analysis of Scroside B


Physiochemical Properties
Molecular Weight 668.645 nRot 13
Heavy Atom Molecular Weight 628.325 nRig 26
Exact Molecular Weight 668.232 nRing 4
Solubility: LogS -2.478 nHRing 2
Solubility: LogP 0.504 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 87 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 16 APOL 91.2737
nHD 8 BPOL 53.1483
Medicinal Chemistry Properties
QED 0.09
Synth 4.674
Natural Product Likeliness 1.55
NR-PPAR-gamma 0.313
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.016
Pgp-sub 0.996
HIA 0.979
CACO-2 -6.54
Distribution
MDCK 0.000045
BBB 0.082
PPB 0.95892
VDSS 0.372
Metabolism
FU 0.0663487
CYP1A2-inh 0.034
CYP1A2-sub 0.086
CYP2c19-inh 0.048
CYP2c19-sub 0.163
CYP2c9-inh 0.019
CYP2c9-sub 0.343
CYP2d6-inh 0.022
CYP2d6-sub 0.209
CYP3a4-inh 0.036
CYP3a4-sub 0.043
Excretion
CL 1.235
T12 0.875
Toxicity
hERG 0.446
Ames 0.183
ROA 0.037
SkinSen 0.947
Carcinogencity 0.057
EI 0.02
Respiratory 0.025
NR-Aromatase 0.748
Antiviral Prediction
Antiviral Yes
Prediction 0.852845
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