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

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Chemoinformaics analysis of Estrone


Physiochemical Properties
Molecular Weight 270.372 nRot 0
Heavy Atom Molecular Weight 248.196 nRig 21
Exact Molecular Weight 270.162 nRing 4
Solubility: LogS -4.439 nHRing 0
Solubility: LogP 3.34 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 46.3334
nHD 1 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.778
Synth 3.474
Natural Product Likeliness 2.1
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.025
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.742
Distribution
MDCK 0.0000213
BBB 0.211
PPB 0.96155
VDSS 1.485
Metabolism
FU 0.0272592
CYP1A2-inh 0.476
CYP1A2-sub 0.91
CYP2c19-inh 0.596
CYP2c19-sub 0.893
CYP2c9-inh 0.35
CYP2c9-sub 0.944
CYP2d6-inh 0.218
CYP2d6-sub 0.918
CYP3a4-inh 0.352
CYP3a4-sub 0.693
Excretion
CL 18.775
T12 0.63
Toxicity
hERG 0.093
Ames 0.033
ROA 0.126
SkinSen 0.221
Carcinogencity 0.28
EI 0.026
Respiratory 0.436
NR-Aromatase 0.508
Antiviral Prediction
Antiviral No
Prediction 0.714472
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A database of all the medicinal plants having PAN India presence.
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