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

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Chemoinformaics analysis of 14-.Beta.-H-Pregna


Physiochemical Properties
Molecular Weight 288.519 nRot 1
Heavy Atom Molecular Weight 252.231 nRig 20
Exact Molecular Weight 288.282 nRing 4
Solubility: LogS -6.964 nHRing 0
Solubility: LogP 6.798 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 21 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 36 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 0 No. of Arom Bond 0
nHA 0 APOL 59.0745
nHD 0 BPOL 36.1155
Medicinal Chemistry Properties
QED 0.52
Synth 3.911
Natural Product Likeliness 2.134
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.053
Pgp-sub 0
HIA 0.003
CACO-2 -4.826
Distribution
MDCK 0.00000855
BBB 0.629
PPB 0.985791
VDSS 2.287
Metabolism
FU 0.0159509
CYP1A2-inh 0.115
CYP1A2-sub 0.514
CYP2c19-inh 0.106
CYP2c19-sub 0.919
CYP2c9-inh 0.122
CYP2c9-sub 0.68
CYP2d6-inh 0.011
CYP2d6-sub 0.86
CYP3a4-inh 0.176
CYP3a4-sub 0.28
Excretion
CL 17.116
T12 0.04
Toxicity
hERG 0.084
Ames 0.018
ROA 0.033
SkinSen 0.952
Carcinogencity 0.02
EI 0.196
Respiratory 0.75
NR-Aromatase 0.083
Antiviral Prediction
Antiviral No
Prediction 0.633818
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