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

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Chemoinformaics analysis of ROEMERINE


Physiochemical Properties
Molecular Weight 279.339 nRot 0
Heavy Atom Molecular Weight 262.203 nRig 24
Exact Molecular Weight 279.126 nRing 5
Solubility: LogS -2.789 nHRing 2
Solubility: LogP 3.589 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 3 APOL 44.0995
nHD 0 BPOL 22.2365
Medicinal Chemistry Properties
QED 0.739
Synth 3.024
Natural Product Likeliness 1.457
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.444
Pgp-sub 0.422
HIA 0.002
CACO-2 -4.563
Distribution
MDCK 0.0000299
BBB 0.988
PPB 0.927906
VDSS 2.863
Metabolism
FU 0.0359728
CYP1A2-inh 0.919
CYP1A2-sub 0.662
CYP2c19-inh 0.5
CYP2c19-sub 0.922
CYP2c9-inh 0.029
CYP2c9-sub 0.595
CYP2d6-inh 0.968
CYP2d6-sub 0.93
CYP3a4-inh 0.697
CYP3a4-sub 0.881
Excretion
CL 15.917
T12 0.154
Toxicity
hERG 0.675
Ames 0.868
ROA 0.639
SkinSen 0.164
Carcinogencity 0.768
EI 0.011
Respiratory 0.79
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.741394
OSADHI

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