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

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Chemoinformaics analysis of trans-Ascaridole


Physiochemical Properties
Molecular Weight 168.236 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 9
Exact Molecular Weight 168.115 nRing 3
Solubility: LogS -3.286 nHRing 2
Solubility: LogP 2.481 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 0 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.442
Synth 5.682
Natural Product Likeliness 3.25
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.275
Distribution
MDCK 0.000031
BBB 0.189
PPB 0.70106
VDSS 1.562
Metabolism
FU 0.321098
CYP1A2-inh 0.163
CYP1A2-sub 0.915
CYP2c19-inh 0.115
CYP2c19-sub 0.926
CYP2c9-inh 0.068
CYP2c9-sub 0.153
CYP2d6-inh 0.052
CYP2d6-sub 0.444
CYP3a4-inh 0.642
CYP3a4-sub 0.637
Excretion
CL 5.64
T12 0.648
Toxicity
hERG 0.047
Ames 0.15
ROA 0.057
SkinSen 0.898
Carcinogencity 0.758
EI 0.977
Respiratory 0.825
NR-Aromatase 0.181
Antiviral Prediction
Antiviral No
Prediction 0.94585
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A database of all the medicinal plants having PAN India presence.
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