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

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Chemoinformaics analysis of Delafrine


Physiochemical Properties
Molecular Weight 415.662 nRot 0
Heavy Atom Molecular Weight 370.302 nRig 30
Exact Molecular Weight 415.345 nRing 6
Solubility: LogS -4.972 nHRing 2
Solubility: LogP 5.482 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 77.7997
nHD 2 BPOL 46.8543
Medicinal Chemistry Properties
QED 0.609
Synth 4.981
Natural Product Likeliness 2.59
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.642
Pgp-sub 0.999
HIA 0.04
CACO-2 -4.841
Distribution
MDCK 0.0000256
BBB 0.201
PPB 0.855748
VDSS 2.156
Metabolism
FU 0.0304842
CYP1A2-inh 0.07
CYP1A2-sub 0.307
CYP2c19-inh 0.037
CYP2c19-sub 0.888
CYP2c9-inh 0.069
CYP2c9-sub 0.066
CYP2d6-inh 0.529
CYP2d6-sub 0.831
CYP3a4-inh 0.515
CYP3a4-sub 0.703
Excretion
CL 15.75
T12 0.206
Toxicity
hERG 0.857
Ames 0.123
ROA 0.018
SkinSen 0.97
Carcinogencity 0.356
EI 0.24
Respiratory 0.885
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.617563
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