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

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Chemoinformaics analysis of Cadamine


Physiochemical Properties
Molecular Weight 363.417 nRot 2
Heavy Atom Molecular Weight 342.249 nRig 26
Exact Molecular Weight 363.158 nRing 5
Solubility: LogS -1.663 nHRing 4
Solubility: LogP 2.198 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 15
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 5 APOL 54.7787
nHD 2 BPOL 27.0913
Medicinal Chemistry Properties
QED 0.684
Synth 3.655
Natural Product Likeliness 0.527
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.015
Pgp-sub 0.095
HIA 0.624
CACO-2 -4.967
Distribution
MDCK 0.0000119
BBB 0.894
PPB 0.881234
VDSS 2.065
Metabolism
FU 0.0914271
CYP1A2-inh 0.774
CYP1A2-sub 0.967
CYP2c19-inh 0.267
CYP2c19-sub 0.755
CYP2c9-inh 0.053
CYP2c9-sub 0.744
CYP2d6-inh 0.306
CYP2d6-sub 0.909
CYP3a4-inh 0.901
CYP3a4-sub 0.924
Excretion
CL 9.633
T12 0.566
Toxicity
hERG 0.86
Ames 0.038
ROA 0.847
SkinSen 0.096
Carcinogencity 0.305
EI 0.008
Respiratory 0.971
NR-Aromatase 0.021
Antiviral Prediction
Antiviral Yes
Prediction 0.77334
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