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

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Chemoinformaics analysis of DIHYDROSAMIDIN


Physiochemical Properties
Molecular Weight 388.416 nRot 4
Heavy Atom Molecular Weight 364.224 nRig 19
Exact Molecular Weight 388.152 nRing 3
Solubility: LogS -3.85 nHRing 2
Solubility: LogP 3.657 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 56.687
nHD 0 BPOL 33.625
Medicinal Chemistry Properties
QED 0.584
Synth 3.571
Natural Product Likeliness 2.103
NR-PPAR-gamma 0.074
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.993
Pgp-sub 0.001
HIA 0.02
CACO-2 -4.716
Distribution
MDCK 0.0000356
BBB 0.175
PPB 0.868958
VDSS 0.69
Metabolism
FU 0.133837
CYP1A2-inh 0.085
CYP1A2-sub 0.102
CYP2c19-inh 0.535
CYP2c19-sub 0.254
CYP2c9-inh 0.662
CYP2c9-sub 0.3
CYP2d6-inh 0.156
CYP2d6-sub 0.091
CYP3a4-inh 0.463
CYP3a4-sub 0.377
Excretion
CL 4.235
T12 0.642
Toxicity
hERG 0.006
Ames 0.13
ROA 0.351
SkinSen 0.087
Carcinogencity 0.904
EI 0.013
Respiratory 0.041
NR-Aromatase 0.91
Antiviral Prediction
Antiviral Yes
Prediction 0.601709
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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