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

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Chemoinformaics analysis of ACALYPHAMIDE


Physiochemical Properties
Molecular Weight 600.029 nRot 33
Heavy Atom Molecular Weight 526.445 nRig 7
Exact Molecular Weight 599.564 nRing 1
Solubility: LogS -3.972 nHRing 0
Solubility: LogP 13.778 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 116 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 73 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 118.18
nHD 2 BPOL 74.6721
Medicinal Chemistry Properties
QED 0.079
Synth 2.285
Natural Product Likeliness -0.02
NR-PPAR-gamma 0.606
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.652
Distribution
MDCK 0.00000237
BBB 0.002
PPB 1.03111
VDSS 3.857
Metabolism
FU 0.00260153
CYP1A2-inh 0.021
CYP1A2-sub 0.124
CYP2c19-inh 0.124
CYP2c19-sub 0.039
CYP2c9-inh 0.022
CYP2c9-sub 0.993
CYP2d6-inh 0.55
CYP2d6-sub 0.04
CYP3a4-inh 0.191
CYP3a4-sub 0.028
Excretion
CL 4.347
T12 0.041
Toxicity
hERG 0.989
Ames 0.013
ROA 0.006
SkinSen 0.984
Carcinogencity 0.013
EI 0.628
Respiratory 0.622
NR-Aromatase 0.079
Antiviral Prediction
Antiviral No
Prediction 0.644073
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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