Propylboronic acid

Introduction

CAS No. :	17745-45-8	MDL No. :	MFCD01074564
Formula :	C3H9BO2	Boiling Point :	-
Linear Structure Formula :	C3H7B(OH)2	InChI Key :	JAQOMSTTXPGKTN-UHFFFAOYSA-N
M.W :	87.91	Pubchem ID :	351065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.67
TPSA :	40.46 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-1.67
Consensus Log Po/w :	-0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	26.7 mg/ml ; 0.304 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	12.8 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.13
Solubility :	120.0 mg/ml ; 1.36 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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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