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

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Chemoinformaics analysis of Dihydroachillene


Physiochemical Properties
Molecular Weight 138.254 nRot 3
Heavy Atom Molecular Weight 120.11 nRig 2
Exact Molecular Weight 138.141 nRing 0
Solubility: LogS -4.224 nHRing 0
Solubility: LogP 4.177 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 28.7023
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.523
Synth 3.171
Natural Product Likeliness 1.285
NR-PPAR-gamma 0.195
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.272
Distribution
MDCK 0.0000176
BBB 0.793
PPB 0.7728
VDSS 2.61
Metabolism
FU 0.225056
CYP1A2-inh 0.562
CYP1A2-sub 0.36
CYP2c19-inh 0.202
CYP2c19-sub 0.932
CYP2c9-inh 0.172
CYP2c9-sub 0.622
CYP2d6-inh 0.032
CYP2d6-sub 0.568
CYP3a4-inh 0.044
CYP3a4-sub 0.495
Excretion
CL 11.857
T12 0.683
Toxicity
hERG 0.005
Ames 0.012
ROA 0.052
SkinSen 0.862
Carcinogencity 0.668
EI 0.987
Respiratory 0.934
NR-Aromatase 0.011
Antiviral Prediction
Antiviral No
Prediction 0.938926
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