(4-Propylphenyl)boronic acid

Introduction

CAS No. :	134150-01-9	MDL No. :	MFCD00859261
Formula :	C9H13BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WLCGYIWOKVWFLB-UHFFFAOYSA-N
M.W :	164.01	Pubchem ID :	4100861
Synonyms :		Chemical Name :	(4-Propylphenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.85
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.669 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.374 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.549 mg/ml ; 0.00335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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

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