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

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Chemoinformaics analysis of Solstitialin


Physiochemical Properties
Molecular Weight 280.32 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 18
Exact Molecular Weight 280.131 nRing 3
Solubility: LogS -2.31 nHRing 1
Solubility: LogP 0.502 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 42.3959
nHD 3 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.47
Synth 5.054
Natural Product Likeliness 3.488
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.128
HIA 0.018
CACO-2 -5.407
Distribution
MDCK 0.000104846
BBB 0.542
PPB 0.543167
VDSS 0.618
Metabolism
FU 0.537642
CYP1A2-inh 0.04
CYP1A2-sub 0.117
CYP2c19-inh 0.013
CYP2c19-sub 0.521
CYP2c9-inh 0.006
CYP2c9-sub 0.078
CYP2d6-inh 0.003
CYP2d6-sub 0.148
CYP3a4-inh 0.041
CYP3a4-sub 0.246
Excretion
CL 3.725
T12 0.609
Toxicity
hERG 0.053
Ames 0.023
ROA 0.746
SkinSen 0.115
Carcinogencity 0.14
EI 0.107
Respiratory 0.895
NR-Aromatase 0.904
Antiviral Prediction
Antiviral Yes
Prediction 0.790724
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