4-(3-Bromophenyl)pyrimidine-2(1H)-thione

Introduction

CAS No. :	874766-81-1	MDL No. :	MFCD28369287
Formula :	C10H7BrN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTGRVGZIABYSCD-UHFFFAOYSA-N
M.W :	267.15	Pubchem ID :	53402582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.56
TPSA :	60.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.057 mg/ml ; 0.000213 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0898 mg/ml ; 0.000336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00197 mg/ml ; 0.00000736 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

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

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