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

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Chemoinformaics analysis of RUTAMARIN-ALCOHOL


Physiochemical Properties
Molecular Weight 314.381 nRot 3
Heavy Atom Molecular Weight 292.205 nRig 17
Exact Molecular Weight 314.152 nRing 3
Solubility: LogS -4.812 nHRing 2
Solubility: LogP 4.167 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 49.6074
nHD 1 BPOL 26.4106
Medicinal Chemistry Properties
QED 0.697
Synth 3.648
Natural Product Likeliness 2.231
NR-PPAR-gamma 0.732
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.916
Pgp-sub 0.003
HIA 0.008
CACO-2 -4.643
Distribution
MDCK 0.0000217
BBB 0.046
PPB 0.927195
VDSS 0.938
Metabolism
FU 0.0753404
CYP1A2-inh 0.585
CYP1A2-sub 0.604
CYP2c19-inh 0.635
CYP2c19-sub 0.662
CYP2c9-inh 0.444
CYP2c9-sub 0.877
CYP2d6-inh 0.6
CYP2d6-sub 0.789
CYP3a4-inh 0.4
CYP3a4-sub 0.287
Excretion
CL 1.724
T12 0.144
Toxicity
hERG 0.009
Ames 0.008
ROA 0.102
SkinSen 0.17
Carcinogencity 0.264
EI 0.235
Respiratory 0.049
NR-Aromatase 0.869
Antiviral Prediction
Antiviral Yes
Prediction 0.697554
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A database of all the medicinal plants having PAN India presence.
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