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

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Chemoinformaics analysis of ROSMADIAL


Physiochemical Properties
Molecular Weight 344.407 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 19
Exact Molecular Weight 344.162 nRing 3
Solubility: LogS -3.941 nHRing 1
Solubility: LogP 3.589 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 53.413
nHD 1 BPOL 28.417
Medicinal Chemistry Properties
QED 0.515
Synth 4.663
Natural Product Likeliness 2.302
NR-PPAR-gamma 0.971
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.048
CACO-2 -4.721
Distribution
MDCK 0.0000254
BBB 0.67
PPB 0.758681
VDSS 1.868
Metabolism
FU 0.0608195
CYP1A2-inh 0.204
CYP1A2-sub 0.676
CYP2c19-inh 0.158
CYP2c19-sub 0.771
CYP2c9-inh 0.276
CYP2c9-sub 0.897
CYP2d6-inh 0.028
CYP2d6-sub 0.235
CYP3a4-inh 0.318
CYP3a4-sub 0.321
Excretion
CL 2.231
T12 0.2
Toxicity
hERG 0.001
Ames 0.345
ROA 0.742
SkinSen 0.503
Carcinogencity 0.285
EI 0.893
Respiratory 0.944
NR-Aromatase 0.94
Antiviral Prediction
Antiviral No
Prediction 0.653901
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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