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

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Chemoinformaics analysis of Curculigine A


Physiochemical Properties
Molecular Weight 531.338 nRot 7
Heavy Atom Molecular Weight 503.114 nRig 25
Exact Molecular Weight 530.096 nRing 3
Solubility: LogS -2.606 nHRing 2
Solubility: LogP 1.033 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 66.0542
nHD 7 BPOL 37.7898
Medicinal Chemistry Properties
QED 0.679
Synth 6.638
Natural Product Likeliness 2.998
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.744
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.921
Distribution
MDCK 0.0000367
BBB 0.735
PPB 0.392914
VDSS 2.277
Metabolism
FU 0.695888
CYP1A2-inh 0.012
CYP1A2-sub 0.189
CYP2c19-inh 0.087
CYP2c19-sub 0.938
CYP2c9-inh 0.046
CYP2c9-sub 0.083
CYP2d6-inh 0.007
CYP2d6-sub 0.333
CYP3a4-inh 0.805
CYP3a4-sub 0.945
Excretion
CL 16.826
T12 0.089
Toxicity
hERG 0.017
Ames 0.018
ROA 0.057
SkinSen 0.555
Carcinogencity 0.489
EI 0.012
Respiratory 0.116
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.551904
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