4-Heptyloxyphenylboronic acid

Introduction

CAS No. :	136370-19-9	MDL No. :	MFCD04039169
Formula :	C13H21BO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UHRONCCLURKEKO-UHFFFAOYSA-N
M.W :	236.12	Pubchem ID :	4339184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.6
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.106 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.00933 mg/ml ; 0.0000395 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0332 mg/ml ; 0.000141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.37

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

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