2-(Bromomethyl)-4-phenylthiazole

Introduction

CAS No. :	78502-79-1	MDL No. :	MFCD12405586
Formula :	C10H8BrNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MYRGZTAFPPWJGI-UHFFFAOYSA-N
M.W :	254.15	Pubchem ID :	53482102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.39
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	4.68
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0207 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.01
Solubility :	0.0251 mg/ml ; 0.0000988 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00215 mg/ml ; 0.00000847 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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