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

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Chemoinformaics analysis of ARCTIGNAN-D


Physiochemical Properties
Molecular Weight 732.779 nRot 14
Heavy Atom Molecular Weight 688.427 nRig 34
Exact Molecular Weight 732.278 nRing 6
Solubility: LogS -3.605 nHRing 2
Solubility: LogP 2.883 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 53 No. of Aromatic Carbocycles 4
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 13 No. of Arom Bond 24
nHA 13 APOL 106.565
nHD 6 BPOL 55.4251
Medicinal Chemistry Properties
QED 0.1
Synth 4.856
Natural Product Likeliness 1.67
NR-PPAR-gamma 0.955
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.922
Pgp-sub 0.016
HIA 0.546
CACO-2 -5.59
Distribution
MDCK 0.00000717
BBB 0.05
PPB 0.891162
VDSS 0.582
Metabolism
FU 0.108751
CYP1A2-inh 0.008
CYP1A2-sub 0.847
CYP2c19-inh 0.038
CYP2c19-sub 0.861
CYP2c9-inh 0.368
CYP2c9-sub 0.759
CYP2d6-inh 0.014
CYP2d6-sub 0.852
CYP3a4-inh 0.636
CYP3a4-sub 0.94
Excretion
CL 12.005
T12 0.471
Toxicity
hERG 0.076
Ames 0.048
ROA 0.712
SkinSen 0.635
Carcinogencity 0.032
EI 0.013
Respiratory 0.014
NR-Aromatase 0.515
Antiviral Prediction
Antiviral Yes
Prediction 0.975065
OSADHI

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