Benzo[b]naphtho[1,2-d]thiophen-5-ylboronic acid

Introduction

CAS No. :	1447709-01-4	MDL No. :	MFCD30502871
Formula :	C16H11BO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GDSIVKCZCZDTPN-UHFFFAOYSA-N
M.W :	278.13	Pubchem ID :	122404775
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.66
TPSA :	68.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00336 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.59
Solubility :	0.000713 mg/ml ; 0.00000257 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.000728 mg/ml ; 0.00000262 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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