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

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Chemoinformaics analysis of n-pentatricontane


Physiochemical Properties
Molecular Weight 492.961 nRot 32
Heavy Atom Molecular Weight 420.385 nRig 0
Exact Molecular Weight 492.563 nRing 0
Solubility: LogS -8.407 nHRing 0
Solubility: LogP 15.923 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 107 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 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 106.459
nHD 0 BPOL 72.2309
Medicinal Chemistry Properties
QED 0.082
Synth 1.151
Natural Product Likeliness 0.07
NR-PPAR-gamma 0.031
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.649
Distribution
MDCK 0.00000114
BBB 0.001
PPB 1.0477
VDSS 6.195
Metabolism
FU 0.00455008
CYP1A2-inh 0.015
CYP1A2-sub 0.1
CYP2c19-inh 0.073
CYP2c19-sub 0.047
CYP2c9-inh 0.005
CYP2c9-sub 0.985
CYP2d6-inh 0.009
CYP2d6-sub 0.007
CYP3a4-inh 0.089
CYP3a4-sub 0.006
Excretion
CL 4.115
T12 0.002
Toxicity
hERG 0.553
Ames 0.01
ROA 0.007
SkinSen 0.987
Carcinogencity 0.009
EI 0.921
Respiratory 0.102
NR-Aromatase 0.047
Antiviral Prediction
Antiviral No
Prediction 0.575843
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A database of all the medicinal plants having PAN India presence.
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