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

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Chemoinformaics analysis of ACHILLIN


Physiochemical Properties
Molecular Weight 246.306 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 246.126 nRing 3
Solubility: LogS -3.186 nHRing 1
Solubility: LogP 3.255 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 39.4583
nHD 0 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.764
Synth 4.342
Natural Product Likeliness 1.031
NR-PPAR-gamma 0.808
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.572
HIA 0.008
CACO-2 -4.84
Distribution
MDCK 0.0000224
BBB 0.462
PPB 0.950971
VDSS 1.491
Metabolism
FU 0.0455943
CYP1A2-inh 0.553
CYP1A2-sub 0.766
CYP2c19-inh 0.037
CYP2c19-sub 0.803
CYP2c9-inh 0.385
CYP2c9-sub 0.836
CYP2d6-inh 0.005
CYP2d6-sub 0.465
CYP3a4-inh 0.073
CYP3a4-sub 0.429
Excretion
CL 13.56
T12 0.606
Toxicity
hERG 0.002
Ames 0.016
ROA 0.752
SkinSen 0.566
Carcinogencity 0.596
EI 0.066
Respiratory 0.923
NR-Aromatase 0.83
Antiviral Prediction
Antiviral Yes
Prediction 0.770264
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A database of all the medicinal plants having PAN India presence.
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