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

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Chemoinformaics analysis of ostrutol


Physiochemical Properties
Molecular Weight 586.726 nRot 8
Heavy Atom Molecular Weight 540.358 nRig 1
Exact Molecular Weight 586.325 nRing 7
Solubility: LogS -5.057 nHRing 1
Solubility: LogP 5.259 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 88 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 10 APOL 92.7285
nHD 3 BPOL 56.8355
Medicinal Chemistry Properties
QED 0.364
Synth 2.1
Natural Product Likeliness 0.918
NR-PPAR-gamma 0.052
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.025
Pgp-sub 0
HIA 0.002
CACO-2 -4.417
Distribution
MDCK 0.0000139
BBB 0.99
PPB 0.935735
VDSS 1.397
Metabolism
FU 0.0541253
CYP1A2-inh 0.926
CYP1A2-sub 0.613
CYP2c19-inh 0.459
CYP2c19-sub 0.328
CYP2c9-inh 0.304
CYP2c9-sub 0.849
CYP2d6-inh 0.099
CYP2d6-sub 0.36
CYP3a4-inh 0.202
CYP3a4-sub 0.125
Excretion
CL 6.392
T12 0.22
Toxicity
hERG 0.051
Ames 0.006
ROA 0.036
SkinSen 0.358
Carcinogencity 0.096
EI 0.944
Respiratory 0.103
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.828951
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A database of all the medicinal plants having PAN India presence.
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