2-(4-Bromophenyl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine

Introduction

CAS No. :	927384-44-9	MDL No. :	MFCD16038141
Formula :	C16H12BBrN2	Boiling Point :	-
Linear Structure Formula :	BrC6H4B(NH)2C10H6	InChI Key :	NKGYQJVDGSWXFR-UHFFFAOYSA-N
M.W :	322.99	Pubchem ID :	53384413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.23
TPSA :	24.06 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) :	-4.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.88
Solubility :	0.000428 mg/ml ; 0.00000133 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000471 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.56
Solubility :	0.00000898 mg/ml ; 0.0000000278 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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