93982-96-8 N,N-Diphenylguanidine Monohydrobromide

Introduction

CAS No. :	93982-96-8	MDL No. :	MFCD04038163
Formula :	C13H14BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DSESGJJGBBAHNW-UHFFFAOYSA-N
M.W :	292.17	Pubchem ID :	3023220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	78.2
TPSA :	47.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0792 mg/ml ; 0.000271 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.151 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00223 mg/ml ; 0.00000764 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
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