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

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Chemoinformaics analysis of Silicone Oil


Physiochemical Properties
Molecular Weight 302.522 nRot 5
Heavy Atom Molecular Weight 280.346 nRig 12
Exact Molecular Weight 302.116 nRing 2
Solubility: LogS -6.124 nHRing 0
Solubility: LogP 4.877 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 54.0534
nHD 0 BPOL 56.4226
Medicinal Chemistry Properties
QED 0.791
Synth 2.646
Natural Product Likeliness -0.073
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.071
HIA 0.005
CACO-2 -4.438
Distribution
MDCK 0.0000167
BBB 0.007
PPB 1.00624
VDSS 0.616
Metabolism
FU 0.0359778
CYP1A2-inh 0.845
CYP1A2-sub 0.957
CYP2c19-inh 0.114
CYP2c19-sub 0.93
CYP2c9-inh 0.277
CYP2c9-sub 0.632
CYP2d6-inh 0.013
CYP2d6-sub 0.246
CYP3a4-inh 0.104
CYP3a4-sub 0.513
Excretion
CL 1.662
T12 0.253
Toxicity
hERG 0.291
Ames 0.015
ROA 0.031
SkinSen 0.223
Carcinogencity 0.1
EI 0.997
Respiratory 0.024
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.70631
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A database of all the medicinal plants having PAN India presence.
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