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

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Chemoinformaics analysis of Dotriacontane


Physiochemical Properties
Molecular Weight 450.88 nRot 29
Heavy Atom Molecular Weight 384.352 nRig 24
Exact Molecular Weight 450.516 nRing 0
Solubility: LogS -4.007 nHRing 0
Solubility: LogP 3.806 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 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 97.4483
nHD 0 BPOL 66.2117
Medicinal Chemistry Properties
QED 0.855
Synth 5.003
Natural Product Likeliness 1.579
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.844
Pgp-sub 0.962
HIA 0.004
CACO-2 -4.899
Distribution
MDCK 0.0000191
BBB 0.993
PPB 0.862295
VDSS 2.23
Metabolism
FU 0.114522
CYP1A2-inh 0.396
CYP1A2-sub 0.935
CYP2c19-inh 0.582
CYP2c19-sub 0.927
CYP2c9-inh 0.114
CYP2c9-sub 0.722
CYP2d6-inh 0.966
CYP2d6-sub 0.919
CYP3a4-inh 0.904
CYP3a4-sub 0.823
Excretion
CL 10.577
T12 0.198
Toxicity
hERG 0.413
Ames 0.074
ROA 0.937
SkinSen 0.041
Carcinogencity 0.72
EI 0.019
Respiratory 0.956
NR-Aromatase 0.024
Antiviral Prediction
Antiviral No
Prediction 0.645
OSADHI

A database of all the medicinal plants having PAN India presence.
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