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

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Chemoinformaics analysis of Domesticine


Physiochemical Properties
Molecular Weight 325.364 nRot 1
Heavy Atom Molecular Weight 306.212 nRig 24
Exact Molecular Weight 325.131 nRing 5
Solubility: LogS -3.207 nHRing 2
Solubility: LogP 3.145 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 48.7071
nHD 1 BPOL 25.9789
Medicinal Chemistry Properties
QED 0.874
Synth 3.164
Natural Product Likeliness 1.594
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.11
Pgp-sub 0.658
HIA 0.002
CACO-2 -4.868
Distribution
MDCK 0.0000279
BBB 0.974
PPB 0.908257
VDSS 2.166
Metabolism
FU 0.0853809
CYP1A2-inh 0.875
CYP1A2-sub 0.936
CYP2c19-inh 0.277
CYP2c19-sub 0.841
CYP2c9-inh 0.032
CYP2c9-sub 0.645
CYP2d6-inh 0.629
CYP2d6-sub 0.925
CYP3a4-inh 0.491
CYP3a4-sub 0.88
Excretion
CL 18.177
T12 0.31
Toxicity
hERG 0.281
Ames 0.53
ROA 0.584
SkinSen 0.568
Carcinogencity 0.617
EI 0.01
Respiratory 0.95
NR-Aromatase 0.105
Antiviral Prediction
Antiviral Yes
Prediction 0.775176
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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