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

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Chemoinformaics analysis of Squalene


Physiochemical Properties
Molecular Weight 410.73 nRot 15
Heavy Atom Molecular Weight 360.33 nRig 6
Exact Molecular Weight 410.391 nRing 0
Solubility: LogS -7.149 nHRing 0
Solubility: LogP 12.248 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 83.4397
nHD 0 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.186
Synth 2.804
Natural Product Likeliness 0.956
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.03
Pgp-sub 0.012
HIA 0.005
CACO-2 -4.705
Distribution
MDCK 0.00000887
BBB 0.019
PPB 0.86484
VDSS 12.026
Metabolism
FU 0.0423645
CYP1A2-inh 0.354
CYP1A2-sub 0.11
CYP2c19-inh 0.237
CYP2c19-sub 0.074
CYP2c9-inh 0.599
CYP2c9-sub 0.956
CYP2d6-inh 0.021
CYP2d6-sub 0.025
CYP3a4-inh 0.561
CYP3a4-sub 0.109
Excretion
CL 13.462
T12 0.005
Toxicity
hERG 0.183
Ames 0
ROA 0.002
SkinSen 0.979
Carcinogencity 0.131
EI 0.766
Respiratory 0.001
NR-Aromatase 0.086
Antiviral Prediction
Antiviral No
Prediction 0.684137
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A database of all the medicinal plants having PAN India presence.
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