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

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Chemoinformaics analysis of Angustone C


Physiochemical Properties
Molecular Weight 420.461 nRot 3
Heavy Atom Molecular Weight 396.269 nRig 24
Exact Molecular Weight 420.157 nRing 4
Solubility: LogS -2.667 nHRing 2
Solubility: LogP 6.25 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 62.565
nHD 3 BPOL 28.417
Medicinal Chemistry Properties
QED 0.499
Synth 3.289
Natural Product Likeliness 2.631
NR-PPAR-gamma 0.984
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.558
Pgp-sub 0.006
HIA 0.058
CACO-2 -4.846
Distribution
MDCK 0.0000188
BBB 0.004
PPB 0.988805
VDSS 0.559
Metabolism
FU 0.0386515
CYP1A2-inh 0.548
CYP1A2-sub 0.243
CYP2c19-inh 0.861
CYP2c19-sub 0.059
CYP2c9-inh 0.888
CYP2c9-sub 0.865
CYP2d6-inh 0.853
CYP2d6-sub 0.293
CYP3a4-inh 0.254
CYP3a4-sub 0.111
Excretion
CL 2.714
T12 0.162
Toxicity
hERG 0.03
Ames 0.023
ROA 0.705
SkinSen 0.917
Carcinogencity 0.66
EI 0.303
Respiratory 0.434
NR-Aromatase 0.885
Antiviral Prediction
Antiviral Yes
Prediction 0.710787
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