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

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Chemoinformaics analysis of Kurchaline


Physiochemical Properties
Molecular Weight 359.554 nRot 1
Heavy Atom Molecular Weight 322.258 nRig 21
Exact Molecular Weight 359.282 nRing 4
Solubility: LogS -4.239 nHRing 0
Solubility: LogP 3.858 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 65.7853
nHD 2 BPOL 38.8287
Medicinal Chemistry Properties
QED 0.701
Synth 4.929
Natural Product Likeliness 2.781
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.003
HIA 0.035
CACO-2 -4.767
Distribution
MDCK 0.00000913
BBB 0.892
PPB 0.678936
VDSS 1.687
Metabolism
FU 0.322886
CYP1A2-inh 0.024
CYP1A2-sub 0.247
CYP2c19-inh 0.02
CYP2c19-sub 0.972
CYP2c9-inh 0.033
CYP2c9-sub 0.161
CYP2d6-inh 0.848
CYP2d6-sub 0.893
CYP3a4-inh 0.108
CYP3a4-sub 0.776
Excretion
CL 16.13
T12 0.04
Toxicity
hERG 0.012
Ames 0.012
ROA 0.177
SkinSen 0.01
Carcinogencity 0.868
EI 0.008
Respiratory 0.977
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.61047
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