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

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Chemoinformaics analysis of 1,3,5-Trioxepane


Physiochemical Properties
Molecular Weight 104.105 nRot 0
Heavy Atom Molecular Weight 96.041 nRig 11
Exact Molecular Weight 104.047 nRing 1
Solubility: LogS -3.05 nHRing 1
Solubility: LogP 1.489 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 1
No. of Carbon atom 4 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 14.4203
nHD 0 BPOL 13.2337
Medicinal Chemistry Properties
QED 0.86
Synth 3.305
Natural Product Likeliness 0.885
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.007
HIA 0.008
CACO-2 -4.511
Distribution
MDCK 0.0000217
BBB 0.87
PPB 0.801538
VDSS 1.19
Metabolism
FU 0.100664
CYP1A2-inh 0.697
CYP1A2-sub 0.893
CYP2c19-inh 0.546
CYP2c19-sub 0.908
CYP2c9-inh 0.072
CYP2c9-sub 0.354
CYP2d6-inh 0.053
CYP2d6-sub 0.688
CYP3a4-inh 0.079
CYP3a4-sub 0.914
Excretion
CL 7.25
T12 0.675
Toxicity
hERG 0.03
Ames 0.01
ROA 0.058
SkinSen 0.186
Carcinogencity 0.365
EI 0.393
Respiratory 0.021
NR-Aromatase 0.429
Antiviral Prediction
Antiviral No
Prediction 0.96567
OSADHI

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