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

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Chemoinformaics analysis of HEXANDRASIDE-D


Physiochemical Properties
Molecular Weight 822.81 nRot 11
Heavy Atom Molecular Weight 772.41 nRig 37
Exact Molecular Weight 822.295 nRing 6
Solubility: LogS -3.878 nHRing 4
Solubility: LogP 0.717 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 58 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 3
No. of Carbon atom 39 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 19 No. of Arom Bond 17
nHA 19 APOL 113.708
nHD 10 BPOL 64.9164
Medicinal Chemistry Properties
QED 0.103
Synth 5.544
Natural Product Likeliness 1.85
NR-PPAR-gamma 0.891
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.018
Pgp-sub 0.999
HIA 0.963
CACO-2 -6.23
Distribution
MDCK 0.000187549
BBB 0.201
PPB 0.627162
VDSS 0.566
Metabolism
FU 0.277586
CYP1A2-inh 0.002
CYP1A2-sub 0.03
CYP2c19-inh 0.003
CYP2c19-sub 0.18
CYP2c9-inh 0
CYP2c9-sub 0.295
CYP2d6-inh 0.002
CYP2d6-sub 0.162
CYP3a4-inh 0.006
CYP3a4-sub 0.005
Excretion
CL 1.443
T12 0.061
Toxicity
hERG 0.012
Ames 0.653
ROA 0.063
SkinSen 0.007
Carcinogencity 0.181
EI 0.002
Respiratory 0.009
NR-Aromatase 0.958
Antiviral Prediction
Antiviral Yes
Prediction 0.789585
OSADHI

A database of all the medicinal plants having PAN India presence.
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