3-(Bis(benzyloxy)phosphoryl)propanoic acid

Introduction

CAS No. :	805243-04-3	MDL No. :	MFCD08064320
Formula :	C17H19O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCSXCHGBVSQCMB-UHFFFAOYSA-N
M.W :	334.30	Pubchem ID :	46223844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.73
TPSA :	82.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.384 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.16 mg/ml ; 0.000478 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00141 mg/ml ; 0.00000421 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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