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

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Chemoinformaics analysis of diinsininol


Physiochemical Properties
Molecular Weight 720.636 nRot 5
Heavy Atom Molecular Weight 688.38 nRig 44
Exact Molecular Weight 720.169 nRing 8
Solubility: LogS -4.38 nHRing 4
Solubility: LogP 2.237 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 52 No. of Aromatic Carbocycles 4
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 16 No. of Arom Bond 24
nHA 16 APOL 94.2894
nHD 10 BPOL 41.6506
Medicinal Chemistry Properties
QED 0.132
Synth 5.949
Natural Product Likeliness 2.081
NR-PPAR-gamma 0.965
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.016
Pgp-sub 0.057
HIA 0.948
CACO-2 -6.564
Distribution
MDCK 0.0000054
BBB 0.009
PPB 0.943123
VDSS 0.468
Metabolism
FU 0.0511955
CYP1A2-inh 0.005
CYP1A2-sub 0.052
CYP2c19-inh 0.018
CYP2c19-sub 0.057
CYP2c9-inh 0.18
CYP2c9-sub 0.635
CYP2d6-inh 0.003
CYP2d6-sub 0.179
CYP3a4-inh 0.111
CYP3a4-sub 0.274
Excretion
CL 9.374
T12 0.234
Toxicity
hERG 0.014
Ames 0.761
ROA 0.96
SkinSen 0.901
Carcinogencity 0.833
EI 0.57
Respiratory 0.038
NR-Aromatase 0.568
Antiviral Prediction
Antiviral Yes
Prediction 0.863724
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