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

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Chemoinformaics analysis of Allopregnanolone


Physiochemical Properties
Molecular Weight 318.501 nRot 1
Heavy Atom Molecular Weight 284.229 nRig 21
Exact Molecular Weight 318.256 nRing 4
Solubility: LogS -5.266 nHRing 0
Solubility: LogP 4.072 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 59.345
nHD 1 BPOL 34.977
Medicinal Chemistry Properties
QED 0.767
Synth 4.054
Natural Product Likeliness 2.214
NR-PPAR-gamma 0.12
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.051
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.769
Distribution
MDCK 0.0000323
BBB 0.913
PPB 0.954317
VDSS 1.482
Metabolism
FU 0.0292184
CYP1A2-inh 0.154
CYP1A2-sub 0.756
CYP2c19-inh 0.073
CYP2c19-sub 0.886
CYP2c9-inh 0.315
CYP2c9-sub 0.457
CYP2d6-inh 0.003
CYP2d6-sub 0.891
CYP3a4-inh 0.094
CYP3a4-sub 0.316
Excretion
CL 23.83
T12 0.166
Toxicity
hERG 0.02
Ames 0.013
ROA 0.062
SkinSen 0.877
Carcinogencity 0.025
EI 0.021
Respiratory 0.901
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.623488
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