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

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Chemoinformaics analysis of Ligularidine


Physiochemical Properties
Molecular Weight 407.463 nRot 1
Heavy Atom Molecular Weight 378.231 nRig 30
Exact Molecular Weight 407.194 nRing 2
Solubility: LogS -2.898 nHRing 2
Solubility: LogP 1.203 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 61.121
nHD 0 BPOL 39.483
Medicinal Chemistry Properties
QED 0.335
Synth 6.442
Natural Product Likeliness 3.191
NR-PPAR-gamma 0.733
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.199
Pgp-sub 0.945
HIA 0.738
CACO-2 -5.277
Distribution
MDCK 0.0000134
BBB 0.999
PPB 0.390462
VDSS 0.638
Metabolism
FU 0.343526
CYP1A2-inh 0.004
CYP1A2-sub 0.668
CYP2c19-inh 0.02
CYP2c19-sub 0.794
CYP2c9-inh 0.009
CYP2c9-sub 0.089
CYP2d6-inh 0.004
CYP2d6-sub 0.115
CYP3a4-inh 0.227
CYP3a4-sub 0.89
Excretion
CL 3.271
T12 0.08
Toxicity
hERG 0.046
Ames 0.078
ROA 0.935
SkinSen 0.026
Carcinogencity 0.102
EI 0.006
Respiratory 0.508
NR-Aromatase 0.897
Antiviral Prediction
Antiviral Yes
Prediction 0.529019
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