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

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Chemoinformaics analysis of ACANTHOSPERMAL B


Physiochemical Properties
Molecular Weight 420.458 nRot 6
Heavy Atom Molecular Weight 392.234 nRig 19
Exact Molecular Weight 420.178 nRing 2
Solubility: LogS -2.691 nHRing 1
Solubility: LogP 1.099 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 61.8262
nHD 1 BPOL 36.7698
Medicinal Chemistry Properties
QED 0.227
Synth 5.14
Natural Product Likeliness 2.977
NR-PPAR-gamma 0.897
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.952
CACO-2 -4.883
Distribution
MDCK 0.0000316
BBB 0.735
PPB 0.545352
VDSS 0.778
Metabolism
FU 0.47508
CYP1A2-inh 0.057
CYP1A2-sub 0.049
CYP2c19-inh 0.037
CYP2c19-sub 0.064
CYP2c9-inh 0.06
CYP2c9-sub 0.047
CYP2d6-inh 0.019
CYP2d6-sub 0.079
CYP3a4-inh 0.403
CYP3a4-sub 0.174
Excretion
CL 2.827
T12 0.512
Toxicity
hERG 0.011
Ames 0.091
ROA 0.826
SkinSen 0.429
Carcinogencity 0.413
EI 0.043
Respiratory 0.961
NR-Aromatase 0.412
Antiviral Prediction
Antiviral Yes
Prediction 0.666657
OSADHI

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