Benzyl carbamimidothioate hydrochloride

Introduction

CAS No. :	538-28-3	MDL No. :	MFCD00012583
Formula :	C8H11ClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJAASTDRAAMYNK-UHFFFAOYSA-N
M.W :	202.70	Pubchem ID :	10852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.07
TPSA :	75.17 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.303 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0411 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.465 mg/ml ; 0.0023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P301+P310	UN#:	2811
Hazard Statements:	H300	Packing Group:	Ⅱ
GHS Pictogram:

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