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

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Chemoinformaics analysis of Cadambine


Physiochemical Properties
Molecular Weight 544.557 nRot 4
Heavy Atom Molecular Weight 512.301 nRig 35
Exact Molecular Weight 544.206 nRing 7
Solubility: LogS -1.942 nHRing 6
Solubility: LogP -0.07 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 3
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 10 No. of Arom Bond 10
nHA 11 APOL 76.6474
nHD 5 BPOL 43.9306
Medicinal Chemistry Properties
QED 0.314
Synth 6.177
Natural Product Likeliness 1.733
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.055
HIA 0.893
CACO-2 -6.141
Distribution
MDCK 0.0000432
BBB 0.493
PPB 0.456361
VDSS 0.867
Metabolism
FU 0.482867
CYP1A2-inh 0.01
CYP1A2-sub 0.104
CYP2c19-inh 0.024
CYP2c19-sub 0.86
CYP2c9-inh 0.018
CYP2c9-sub 0.436
CYP2d6-inh 0.005
CYP2d6-sub 0.377
CYP3a4-inh 0.144
CYP3a4-sub 0.91
Excretion
CL 1.646
T12 0.21
Toxicity
hERG 0.516
Ames 0.791
ROA 0.935
SkinSen 0.039
Carcinogencity 0.938
EI 0.006
Respiratory 0.935
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.812215
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