3,4-Diaminobenzimidamide

Introduction

CAS No. :	68827-43-0	MDL No. :	MFCD08751343
Formula :	C7H10N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YQQCEOMFCLGSTF-UHFFFAOYSA-N
M.W :	150.18	Pubchem ID :	10975664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	4.0
Molar Refractivity :	46.51
TPSA :	101.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.19
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	21.8 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.54 mg/ml ; 0.0569 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	6.05 mg/ml ; 0.0403 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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