129365-93-1 4,5-Diaminophthalonitrile

Introduction

CAS No. :	129365-93-1	MDL No. :	MFCD02376082
Formula :	C8H6N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCKAZQYWUDIFQM-UHFFFAOYSA-N
M.W :	158.16	Pubchem ID :	676368
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.68
TPSA :	99.62 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 :	Yes
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	10.2 mg/ml ; 0.0645 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	3.6 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.29 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	3439
Hazard Statements:	H301-H312+H332-H315-H319-H335	Packing Group:	Ⅲ
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