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

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Chemoinformaics analysis of Achyranthine


Physiochemical Properties
Molecular Weight 129.159 nRot 1
Heavy Atom Molecular Weight 118.071 nRig 6
Exact Molecular Weight 129.079 nRing 1
Solubility: LogS 0.214 nHRing 1
Solubility: LogP -1.995 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 20.0587
nHD 1 BPOL 13.6133
Medicinal Chemistry Properties
QED 0.542
Synth 2.421
Natural Product Likeliness -0.541
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.225
CACO-2 -5.636
Distribution
MDCK 0.000402702
BBB 0.912
PPB 0.0940772
VDSS 0.913
Metabolism
FU 0.945203
CYP1A2-inh 0.013
CYP1A2-sub 0.097
CYP2c19-inh 0.017
CYP2c19-sub 0.437
CYP2c9-inh 0.01
CYP2c9-sub 0.231
CYP2d6-inh 0.008
CYP2d6-sub 0.567
CYP3a4-inh 0.003
CYP3a4-sub 0.046
Excretion
CL 8.071
T12 0.654
Toxicity
hERG 0.027
Ames 0.04
ROA 0.113
SkinSen 0.362
Carcinogencity 0.336
EI 0.897
Respiratory 0.539
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.931206
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