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

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Chemoinformaics analysis of 3-Dihydrocadambine


Physiochemical Properties
Molecular Weight 546.573 nRot 4
Heavy Atom Molecular Weight 512.301 nRig 33
Exact Molecular Weight 546.221 nRing 6
Solubility: LogS -2.151 nHRing 5
Solubility: LogP 0.655 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 10 No. of Arom Bond 10
nHA 11 APOL 77.981
nHD 6 BPOL 44.201
Medicinal Chemistry Properties
QED 0.268
Synth 4.871
Natural Product Likeliness 1.803
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.766
HIA 0.859
CACO-2 -6.193
Distribution
MDCK 0.000067
BBB 0.289
PPB 0.479112
VDSS 0.504
Metabolism
FU 0.400963
CYP1A2-inh 0.046
CYP1A2-sub 0.645
CYP2c19-inh 0.024
CYP2c19-sub 0.492
CYP2c9-inh 0.008
CYP2c9-sub 0.118
CYP2d6-inh 0.023
CYP2d6-sub 0.365
CYP3a4-inh 0.017
CYP3a4-sub 0.384
Excretion
CL 2.03
T12 0.877
Toxicity
hERG 0.368
Ames 0.18
ROA 0.566
SkinSen 0.271
Carcinogencity 0.945
EI 0.013
Respiratory 0.986
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.822458
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