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

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Chemoinformaics analysis of 11,13-Dihydroivalin


Physiochemical Properties
Molecular Weight 250.338 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 17
Exact Molecular Weight 250.157 nRing 3
Solubility: LogS -3.434 nHRing 1
Solubility: LogP 2.499 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 42.1254
nHD 1 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.53
Synth 4.629
Natural Product Likeliness 3.184
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.504
HIA 0.005
CACO-2 -4.719
Distribution
MDCK 0.0000389
BBB 0.305
PPB 0.591932
VDSS 1.07
Metabolism
FU 0.51199
CYP1A2-inh 0.049
CYP1A2-sub 0.186
CYP2c19-inh 0.044
CYP2c19-sub 0.799
CYP2c9-inh 0.037
CYP2c9-sub 0.19
CYP2d6-inh 0.005
CYP2d6-sub 0.17
CYP3a4-inh 0.517
CYP3a4-sub 0.423
Excretion
CL 6.413
T12 0.318
Toxicity
hERG 0.038
Ames 0.04
ROA 0.258
SkinSen 0.096
Carcinogencity 0.349
EI 0.321
Respiratory 0.858
NR-Aromatase 0.733
Antiviral Prediction
Antiviral Yes
Prediction 0.876852
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