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

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Chemoinformaics analysis of Hirsutine


Physiochemical Properties
Molecular Weight 368.477 nRot 4
Heavy Atom Molecular Weight 340.253 nRig 22
Exact Molecular Weight 368.21 nRing 4
Solubility: LogS -4.117 nHRing 3
Solubility: LogP 4.128 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 60.0162
nHD 1 BPOL 34.7098
Medicinal Chemistry Properties
QED 0.506
Synth 3.859
Natural Product Likeliness 1.436
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.991
Pgp-sub 0.834
HIA 0.004
CACO-2 -4.834
Distribution
MDCK 0.0000198
BBB 0.982
PPB 0.890245
VDSS 2.167
Metabolism
FU 0.0416507
CYP1A2-inh 0.893
CYP1A2-sub 0.955
CYP2c19-inh 0.838
CYP2c19-sub 0.86
CYP2c9-inh 0.467
CYP2c9-sub 0.251
CYP2d6-inh 0.963
CYP2d6-sub 0.867
CYP3a4-inh 0.834
CYP3a4-sub 0.901
Excretion
CL 4.848
T12 0.447
Toxicity
hERG 0.954
Ames 0.079
ROA 0.934
SkinSen 0.599
Carcinogencity 0.916
EI 0.023
Respiratory 0.966
NR-Aromatase 0.066
Antiviral Prediction
Antiviral No
Prediction 0.596603
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