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

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Chemoinformaics analysis of Capparisinine


Physiochemical Properties
Molecular Weight 495.576 nRot 2
Heavy Atom Molecular Weight 462.312 nRig 33
Exact Molecular Weight 495.237 nRing 4
Solubility: LogS -4.23 nHRing 2
Solubility: LogP 2.605 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 75.2062
nHD 4 BPOL 41.7598
Medicinal Chemistry Properties
QED 0.505
Synth 4.933
Natural Product Likeliness 1.614
NR-PPAR-gamma 0.864
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.99
Pgp-sub 0.993
HIA 0.499
CACO-2 -5.59
Distribution
MDCK 0.0000195
BBB 0.112
PPB 0.7003
VDSS 1.9
Metabolism
FU 0.215131
CYP1A2-inh 0.243
CYP1A2-sub 0.537
CYP2c19-inh 0.115
CYP2c19-sub 0.268
CYP2c9-inh 0.044
CYP2c9-sub 0.905
CYP2d6-inh 0.347
CYP2d6-sub 0.89
CYP3a4-inh 0.123
CYP3a4-sub 0.2
Excretion
CL 5.819
T12 0.732
Toxicity
hERG 0.729
Ames 0.674
ROA 0.921
SkinSen 0.92
Carcinogencity 0.06
EI 0.011
Respiratory 0.9
NR-Aromatase 0.594
Antiviral Prediction
Antiviral Yes
Prediction 0.842013
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