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

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Chemoinformaics analysis of Premnolal


Physiochemical Properties
Molecular Weight 288.387 nRot 1
Heavy Atom Molecular Weight 264.195 nRig 17
Exact Molecular Weight 288.173 nRing 3
Solubility: LogS -3.892 nHRing 0
Solubility: LogP 4.832 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 48.469
nHD 2 BPOL 24.945
Medicinal Chemistry Properties
QED 0.608
Synth 3.792
Natural Product Likeliness 2.459
NR-PPAR-gamma 0.966
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.75
Distribution
MDCK 0.0000222
BBB 0.152
PPB 0.968345
VDSS 3.14
Metabolism
FU 0.0303149
CYP1A2-inh 0.623
CYP1A2-sub 0.817
CYP2c19-inh 0.31
CYP2c19-sub 0.592
CYP2c9-inh 0.396
CYP2c9-sub 0.916
CYP2d6-inh 0.165
CYP2d6-sub 0.506
CYP3a4-inh 0.213
CYP3a4-sub 0.172
Excretion
CL 7.97
T12 0.256
Toxicity
hERG 0.015
Ames 0.237
ROA 0.102
SkinSen 0.806
Carcinogencity 0.1
EI 0.9
Respiratory 0.928
NR-Aromatase 0.892
Antiviral Prediction
Antiviral No
Prediction 0.740159
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