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

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Chemoinformaics analysis of Heliosin


Physiochemical Properties
Molecular Weight 626.52 nRot 13
Heavy Atom Molecular Weight 596.28 nRig 10
Exact Molecular Weight 626.148 nRing 3
Solubility: LogS -2.407 nHRing 1
Solubility: LogP 2.691 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 17 APOL 78.7278
nHD 13 BPOL 36.1722
Medicinal Chemistry Properties
QED 0.565
Synth 1.747
Natural Product Likeliness -0.326
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.107
HIA 0.004
CACO-2 -4.406
Distribution
MDCK 0.0000161
BBB 0.712
PPB 0.87694
VDSS 1.552
Metabolism
FU 0.138087
CYP1A2-inh 0.983
CYP1A2-sub 0.919
CYP2c19-inh 0.899
CYP2c19-sub 0.618
CYP2c9-inh 0.218
CYP2c9-sub 0.917
CYP2d6-inh 0.765
CYP2d6-sub 0.893
CYP3a4-inh 0.35
CYP3a4-sub 0.254
Excretion
CL 10.096
T12 0.81
Toxicity
hERG 0.024
Ames 0.243
ROA 0.729
SkinSen 0.594
Carcinogencity 0.151
EI 0.994
Respiratory 0.851
NR-Aromatase 0.662
Antiviral Prediction
Antiviral Yes
Prediction 0.517434
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