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

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Chemoinformaics analysis of Dihydrohelenalin


Physiochemical Properties
Molecular Weight 264.321 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 264.136 nRing 3
Solubility: LogS -2.284 nHRing 1
Solubility: LogP 1.694 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 41.5939
nHD 1 BPOL 23.5361
Medicinal Chemistry Properties
QED 0.531
Synth 4.782
Natural Product Likeliness 3.055
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.406
HIA 0.011
CACO-2 -4.499
Distribution
MDCK 0.0000354
BBB 0.986
PPB 0.352374
VDSS 0.778
Metabolism
FU 0.646735
CYP1A2-inh 0.032
CYP1A2-sub 0.279
CYP2c19-inh 0.022
CYP2c19-sub 0.794
CYP2c9-inh 0.005
CYP2c9-sub 0.082
CYP2d6-inh 0.005
CYP2d6-sub 0.102
CYP3a4-inh 0.357
CYP3a4-sub 0.309
Excretion
CL 9.889
T12 0.84
Toxicity
hERG 0.01
Ames 0.022
ROA 0.485
SkinSen 0.113
Carcinogencity 0.811
EI 0.062
Respiratory 0.897
NR-Aromatase 0.057
Antiviral Prediction
Antiviral Yes
Prediction 0.71732
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