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

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Chemoinformaics analysis of D-cymarose


Physiochemical Properties
Molecular Weight 162.185 nRot 5
Heavy Atom Molecular Weight 148.073 nRig 1
Exact Molecular Weight 162.089 nRing 0
Solubility: LogS 0.206 nHRing 0
Solubility: LogP -1.347 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 24.2331
nHD 2 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.526
Synth 3.976
Natural Product Likeliness 2.338
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.036
HIA 0.396
CACO-2 -4.707
Distribution
MDCK 0.000821288
BBB 0.156
PPB 0.237255
VDSS 0.639
Metabolism
FU 0.821593
CYP1A2-inh 0.009
CYP1A2-sub 0.136
CYP2c19-inh 0.01
CYP2c19-sub 0.367
CYP2c9-inh 0.003
CYP2c9-sub 0.111
CYP2d6-inh 0.002
CYP2d6-sub 0.202
CYP3a4-inh 0.004
CYP3a4-sub 0.103
Excretion
CL 4.788
T12 0.648
Toxicity
hERG 0.031
Ames 0.089
ROA 0.037
SkinSen 0.368
Carcinogencity 0.016
EI 0.313
Respiratory 0.236
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.957465
OSADHI

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