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

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Chemoinformaics analysis of Ophiopogonanone A


Physiochemical Properties
Molecular Weight 328.32 nRot 2
Heavy Atom Molecular Weight 312.192 nRig 22
Exact Molecular Weight 328.095 nRing 4
Solubility: LogS -4.198 nHRing 2
Solubility: LogP 3.436 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 45.5407
nHD 2 BPOL 22.1273
Medicinal Chemistry Properties
QED 0.881
Synth 3.141
Natural Product Likeliness 1.622
NR-PPAR-gamma 0.83
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.786
Distribution
MDCK 0.0000226
BBB 0.017
PPB 1.00022
VDSS 0.461
Metabolism
FU 0.0105754
CYP1A2-inh 0.971
CYP1A2-sub 0.457
CYP2c19-inh 0.948
CYP2c19-sub 0.113
CYP2c9-inh 0.866
CYP2c9-sub 0.791
CYP2d6-inh 0.962
CYP2d6-sub 0.9
CYP3a4-inh 0.911
CYP3a4-sub 0.294
Excretion
CL 18.103
T12 0.221
Toxicity
hERG 0.04
Ames 0.178
ROA 0.222
SkinSen 0.89
Carcinogencity 0.883
EI 0.803
Respiratory 0.188
NR-Aromatase 0.07
Antiviral Prediction
Antiviral Yes
Prediction 0.863773
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