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

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Chemoinformaics analysis of 12-TRICOSANOL


Physiochemical Properties
Molecular Weight 340.636 nRot 20
Heavy Atom Molecular Weight 292.252 nRig 0
Exact Molecular Weight 340.371 nRing 0
Solubility: LogS -6.963 nHRing 0
Solubility: LogP 9.429 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 71.2181
nHD 1 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.221
Synth 1.727
Natural Product Likeliness 0.53
NR-PPAR-gamma 0.302
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.881
HIA 0.004
CACO-2 -4.856
Distribution
MDCK 0.000011
BBB 0.02
PPB 0.980058
VDSS 2.669
Metabolism
FU 0.013861
CYP1A2-inh 0.088
CYP1A2-sub 0.17
CYP2c19-inh 0.207
CYP2c19-sub 0.055
CYP2c9-inh 0.059
CYP2c9-sub 0.967
CYP2d6-inh 0.156
CYP2d6-sub 0.033
CYP3a4-inh 0.183
CYP3a4-sub 0.026
Excretion
CL 5.487
T12 0.042
Toxicity
hERG 0.4
Ames 0.004
ROA 0.012
SkinSen 0.958
Carcinogencity 0.023
EI 0.948
Respiratory 0.353
NR-Aromatase 0.103
Antiviral Prediction
Antiviral No
Prediction 0.789536
OSADHI

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