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

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Chemoinformaics analysis of diethylstilbestrol


Physiochemical Properties
Molecular Weight 268.356 nRot 4
Heavy Atom Molecular Weight 248.196 nRig 13
Exact Molecular Weight 268.146 nRing 2
Solubility: LogS -3.724 nHRing 0
Solubility: LogP 4.039 No. of Aliphatic Rings 0
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 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 2 No. of Arom Bond 12
nHA 2 APOL 44.9999
nHD 2 BPOL 20.0641
Medicinal Chemistry Properties
QED 0.844
Synth 2.809
Natural Product Likeliness 0.173
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.263
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.78
Distribution
MDCK 0.0000133
BBB 0.107
PPB 0.977221
VDSS 1.284
Metabolism
FU 0.0138745
CYP1A2-inh 0.921
CYP1A2-sub 0.887
CYP2c19-inh 0.96
CYP2c19-sub 0.16
CYP2c9-inh 0.82
CYP2c9-sub 0.977
CYP2d6-inh 0.936
CYP2d6-sub 0.857
CYP3a4-inh 0.783
CYP3a4-sub 0.428
Excretion
CL 11.87
T12 0.833
Toxicity
hERG 0.282
Ames 0.03
ROA 0.161
SkinSen 0.568
Carcinogencity 0.124
EI 0.258
Respiratory 0.634
NR-Aromatase 0.456
Antiviral Prediction
Antiviral No
Prediction 0.713354
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A database of all the medicinal plants having PAN India presence.
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