5,5-Difluoro-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-ui

Introduction

CAS No. :	194235-40-0	MDL No. :	MFCD28137455
Formula :	C19H19BF2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFNRXPJMRSOECW-UHFFFAOYSA-N
M.W :	324.18	Pubchem ID :	25058170
Synonyms :		Chemical Name :	5,5-Difluoro-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.17
TPSA :	13.32 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 :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.79
Solubility :	0.00521 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0191 mg/ml ; 0.0000588 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.0000839 mg/ml ; 0.000000259 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.33

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine