66592-89-0 3-Cyanopropyl carbamimidothioate hydrochloride

Introduction

CAS No. :	66592-89-0	MDL No. :	MFCD22572767
Formula :	C5H10ClN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCXJZJFDQMKRKM-UHFFFAOYSA-N
M.W :	179.67	Pubchem ID :	49778916
Synonyms :	4-Isothioureidobutyronitrile hydrochloride;thioureidobutyronitrile hydrochloride;NSC 525990;4-Isothioureidobutyronitrile;Kevetrin (hydrochloride);Thioureidobutyronitrile HCl;Kevetrin hydrochloride	Chemical Name :	3-Cyanopropyl carbamimidothioate hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.75
TPSA :	98.96 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	8.35 mg/ml ; 0.0465 mol/l
Class :	Very soluble
Log S (Ali) :	-2.69
Solubility :	0.369 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	17.9 mg/ml ; 0.0998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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