4-(Diphenylamino)phenylboronic acid

Introduction

CAS No. :	201802-67-7	MDL No. :	MFCD06798117
Formula :	C18H16BNO2	Boiling Point :	-
Linear Structure Formula :	(C6H5)2NC6H4B(OH)2	InChI Key :	TWWQCBRELPOMER-UHFFFAOYSA-N
M.W :	289.14	Pubchem ID :	12166934
Synonyms :		Chemical Name :	4-(Diphenylamino)phenylboronic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.95
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0085 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.68
Solubility :	0.00601 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.000644 mg/ml ; 0.00000223 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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