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

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Chemoinformaics analysis of Dihydrodigoxin


Physiochemical Properties
Molecular Weight 782.965 nRot 7
Heavy Atom Molecular Weight 716.437 nRig 44
Exact Molecular Weight 782.445 nRing 8
Solubility: LogS -4.129 nHRing 4
Solubility: LogP 1.862 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 121 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 55 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 4
No. of Carbon atom 41 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 123.706
nHD 6 BPOL 79.2317
Medicinal Chemistry Properties
QED 0.162
Synth 6.17
Natural Product Likeliness 2.11
NR-PPAR-gamma 0.13
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.254
Pgp-sub 0.013
HIA 0.042
CACO-2 -5.323
Distribution
MDCK 0.000120275
BBB 0.044
PPB 0.250147
VDSS 0.337
Metabolism
FU 0.162502
CYP1A2-inh 0
CYP1A2-sub 0.382
CYP2c19-inh 0.001
CYP2c19-sub 0.578
CYP2c9-inh 0.001
CYP2c9-sub 0.049
CYP2d6-inh 0
CYP2d6-sub 0.198
CYP3a4-inh 0.037
CYP3a4-sub 0.701
Excretion
CL 17.301
T12 0.033
Toxicity
hERG 0.214
Ames 0.1
ROA 0.955
SkinSen 0.118
Carcinogencity 0.107
EI 0.004
Respiratory 0.11
NR-Aromatase 0.753
Antiviral Prediction
Antiviral Yes
Prediction 0.864961
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