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

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Chemoinformaics analysis of Assafoetidnol B


Physiochemical Properties
Molecular Weight 456.535 nRot 4
Heavy Atom Molecular Weight 424.279 nRig 25
Exact Molecular Weight 456.215 nRing 4
Solubility: LogS -4.291 nHRing 1
Solubility: LogP 3.503 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 70.3714
nHD 2 BPOL 39.0466
Medicinal Chemistry Properties
QED 0.412
Synth 4.495
Natural Product Likeliness 2.206
NR-PPAR-gamma 0.047
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.34
Pgp-sub 0.657
HIA 0.005
CACO-2 -4.815
Distribution
MDCK 0.0000803
BBB 0.143
PPB 0.84819
VDSS 0.951
Metabolism
FU 0.206122
CYP1A2-inh 0.114
CYP1A2-sub 0.102
CYP2c19-inh 0.097
CYP2c19-sub 0.193
CYP2c9-inh 0.36
CYP2c9-sub 0.178
CYP2d6-inh 0.106
CYP2d6-sub 0.649
CYP3a4-inh 0.264
CYP3a4-sub 0.279
Excretion
CL 8.728
T12 0.047
Toxicity
hERG 0.387
Ames 0.008
ROA 0.277
SkinSen 0.097
Carcinogencity 0.215
EI 0.013
Respiratory 0.971
NR-Aromatase 0.152
Antiviral Prediction
Antiviral Yes
Prediction 0.891724
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A database of all the medicinal plants having PAN India presence.
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