3-(Di-tert-butylphosphino)propane-1-sulfonic acid

Introduction

CAS No. :	1055888-89-5	MDL No. :	MFCD12546062
Formula :	C11H25O3PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JPNPRWMRUCIEMN-UHFFFAOYSA-N
M.W :	268.35	Pubchem ID :	24949188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.58
TPSA :	76.34 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.95 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-2.35
Solubility :	1.21 mg/ml ; 0.00449 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.283 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.22

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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