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

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Chemoinformaics analysis of 3a-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 -1.701 nHRing 5
Solubility: LogP -0.378 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 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.172
HIA 0.927
CACO-2 -6.072
Distribution
MDCK 0.0000891
BBB 0.669
PPB 0.461455
VDSS 0.878
Metabolism
FU 0.443225
CYP1A2-inh 0.014
CYP1A2-sub 0.093
CYP2c19-inh 0.011
CYP2c19-sub 0.43
CYP2c9-inh 0.001
CYP2c9-sub 0.415
CYP2d6-inh 0.006
CYP2d6-sub 0.411
CYP3a4-inh 0.013
CYP3a4-sub 0.532
Excretion
CL 1.494
T12 0.312
Toxicity
hERG 0.557
Ames 0.421
ROA 0.867
SkinSen 0.028
Carcinogencity 0.95
EI 0.005
Respiratory 0.961
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.822458
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