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

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Chemoinformaics analysis of Adrenalin


Physiochemical Properties
Molecular Weight 183.207 nRot 3
Heavy Atom Molecular Weight 170.103 nRig 6
Exact Molecular Weight 183.09 nRing 1
Solubility: LogS -2.031 nHRing 0
Solubility: LogP -0.813 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 27.2043
nHD 4 BPOL 13.6117
Medicinal Chemistry Properties
QED 0.51
Synth 2.652
Natural Product Likeliness 1.12
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.022
CACO-2 -5.144
Distribution
MDCK 0.00000499
BBB 0.071
PPB 0.28578
VDSS 1.778
Metabolism
FU 0.774103
CYP1A2-inh 0.023
CYP1A2-sub 0.196
CYP2c19-inh 0.024
CYP2c19-sub 0.102
CYP2c9-inh 0.007
CYP2c9-sub 0.533
CYP2d6-inh 0.02
CYP2d6-sub 0.455
CYP3a4-inh 0.007
CYP3a4-sub 0.104
Excretion
CL 14.724
T12 0.846
Toxicity
hERG 0.046
Ames 0.409
ROA 0.415
SkinSen 0.939
Carcinogencity 0.04
EI 0.031
Respiratory 0.441
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.884906
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A database of all the medicinal plants having PAN India presence.
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