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

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Chemoinformaics analysis of TRITRIACONTAN-1-OL


Physiochemical Properties
Molecular Weight 480.906 nRot 31
Heavy Atom Molecular Weight 412.362 nRig 27
Exact Molecular Weight 480.527 nRing 0
Solubility: LogS -2.201 nHRing 0
Solubility: LogP 3.529 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 102 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 101.254
nHD 1 BPOL 68.2181
Medicinal Chemistry Properties
QED 0.627
Synth 4.072
Natural Product Likeliness 1.335
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.381
Pgp-sub 0.156
HIA 0.009
CACO-2 -5.35
Distribution
MDCK 0.00000614
BBB 0.575
PPB 0.718803
VDSS 1.854
Metabolism
FU 0.129127
CYP1A2-inh 0.029
CYP1A2-sub 0.888
CYP2c19-inh 0.037
CYP2c19-sub 0.891
CYP2c9-inh 0.005
CYP2c9-sub 0.165
CYP2d6-inh 0.363
CYP2d6-sub 0.94
CYP3a4-inh 0.055
CYP3a4-sub 0.916
Excretion
CL 12.066
T12 0.606
Toxicity
hERG 0.905
Ames 0.1
ROA 0.308
SkinSen 0.829
Carcinogencity 0.021
EI 0.007
Respiratory 0.655
NR-Aromatase 0.063
Antiviral Prediction
Antiviral No
Prediction 0.598855
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A database of all the medicinal plants having PAN India presence.
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