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

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Chemoinformaics analysis of Daturaolone


Physiochemical Properties
Molecular Weight 440.712 nRot 0
Heavy Atom Molecular Weight 392.328 nRig 27
Exact Molecular Weight 440.365 nRing 5
Solubility: LogS -6.643 nHRing 0
Solubility: LogP 6.725 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 83.7101
nHD 1 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.4
Synth 4.785
Natural Product Likeliness 3.485
NR-PPAR-gamma 0.069
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.104
Pgp-sub 0
HIA 0.015
CACO-2 -5.165
Distribution
MDCK 0.0000103
BBB 0.093
PPB 0.960708
VDSS 1.092
Metabolism
FU 0.0263414
CYP1A2-inh 0.023
CYP1A2-sub 0.575
CYP2c19-inh 0.114
CYP2c19-sub 0.957
CYP2c9-inh 0.228
CYP2c9-sub 0.795
CYP2d6-inh 0.051
CYP2d6-sub 0.536
CYP3a4-inh 0.63
CYP3a4-sub 0.486
Excretion
CL 5.315
T12 0.16
Toxicity
hERG 0.019
Ames 0.005
ROA 0.17
SkinSen 0.25
Carcinogencity 0.036
EI 0.162
Respiratory 0.966
NR-Aromatase 0.314
Antiviral Prediction
Antiviral No
Prediction 0.812492
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