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

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Chemoinformaics analysis of Diosbulbin C


Physiochemical Properties
Molecular Weight 362.378 nRot 2
Heavy Atom Molecular Weight 340.202 nRig 25
Exact Molecular Weight 362.137 nRing 5
Solubility: LogS -2.966 nHRing 3
Solubility: LogP 1.228 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 6 APOL 52.0134
nHD 2 BPOL 29.0146
Medicinal Chemistry Properties
QED 0.774
Synth 6.195
Natural Product Likeliness 2.989
NR-PPAR-gamma 0.949
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.017
HIA 0.505
CACO-2 -5.676
Distribution
MDCK 0.000113044
BBB 0.351
PPB 0.867004
VDSS 0.931
Metabolism
FU 0.109939
CYP1A2-inh 0.006
CYP1A2-sub 0.208
CYP2c19-inh 0.019
CYP2c19-sub 0.848
CYP2c9-inh 0.02
CYP2c9-sub 0.202
CYP2d6-inh 0.007
CYP2d6-sub 0.154
CYP3a4-inh 0.023
CYP3a4-sub 0.471
Excretion
CL 16.222
T12 0.481
Toxicity
hERG 0.015
Ames 0.013
ROA 0.976
SkinSen 0.129
Carcinogencity 0.896
EI 0.012
Respiratory 0.893
NR-Aromatase 0.023
Antiviral Prediction
Antiviral No
Prediction 0.536114
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