35622-27-6 (4-Aminobutyl)phosphonic acid

Introduction

CAS No. :	35622-27-6	MDL No. :	MFCD00063426
Formula :	C4H12NO3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDPXFPYGZRMMKZ-UHFFFAOYSA-N
M.W :	153.12	Pubchem ID :	1726
Synonyms :		Chemical Name :	(4-Aminobutyl)phosphonic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	35.04
TPSA :	93.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	-4.11
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-1.23
Consensus Log Po/w :	-1.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	2.06
Solubility :	17700.0 mg/ml ; 116.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.75
Solubility :	86700.0 mg/ml ; 566.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.01
Solubility :	156.0 mg/ml ; 1.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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