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

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Chemoinformaics analysis of DECAN-2-OL


Physiochemical Properties
Molecular Weight 158.285 nRot 7
Heavy Atom Molecular Weight 136.109 nRig 31
Exact Molecular Weight 158.167 nRing 0
Solubility: LogS -4.102 nHRing 0
Solubility: LogP 2.835 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 32.1714
nHD 1 BPOL 22.0706
Medicinal Chemistry Properties
QED 0.314
Synth 6.793
Natural Product Likeliness 2.558
NR-PPAR-gamma 0.95
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.943
HIA 0.049
CACO-2 -5.23
Distribution
MDCK 0.0000412
BBB 0.18
PPB 0.883877
VDSS 2.89
Metabolism
FU 0.126664
CYP1A2-inh 0.002
CYP1A2-sub 0.121
CYP2c19-inh 0.009
CYP2c19-sub 0.306
CYP2c9-inh 0.091
CYP2c9-sub 0.038
CYP2d6-inh 0.013
CYP2d6-sub 0.113
CYP3a4-inh 0.393
CYP3a4-sub 0.43
Excretion
CL 11.225
T12 0.072
Toxicity
hERG 0.144
Ames 0.014
ROA 0.996
SkinSen 0.044
Carcinogencity 0.07
EI 0.034
Respiratory 0.985
NR-Aromatase 0.436
Antiviral Prediction
Antiviral No
Prediction 0.850933
OSADHI

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