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

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Chemoinformaics analysis of Dalpanol


Physiochemical Properties
Molecular Weight 412.438 nRot 3
Heavy Atom Molecular Weight 388.246 nRig 41
Exact Molecular Weight 412.152 nRing 5
Solubility: LogS -3.704 nHRing 3
Solubility: LogP 6.235 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 60.027
nHD 1 BPOL 33.625
Medicinal Chemistry Properties
QED 0.079
Synth 5.483
Natural Product Likeliness 2.816
NR-PPAR-gamma 0.98
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.401
Pgp-sub 0.005
HIA 0.502
CACO-2 -5.424
Distribution
MDCK 0.0000214
BBB 0.255
PPB 1.0012
VDSS 1.041
Metabolism
FU 0.0272359
CYP1A2-inh 0.001
CYP1A2-sub 0.609
CYP2c19-inh 0.013
CYP2c19-sub 0.717
CYP2c9-inh 0.069
CYP2c9-sub 0.688
CYP2d6-inh 0.018
CYP2d6-sub 0.282
CYP3a4-inh 0.132
CYP3a4-sub 0.228
Excretion
CL 0.883
T12 0.024
Toxicity
hERG 0.008
Ames 0.058
ROA 0.168
SkinSen 0.012
Carcinogencity 0.025
EI 0.004
Respiratory 0.934
NR-Aromatase 0.826
Antiviral Prediction
Antiviral Yes
Prediction 0.749025
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