1-Bromo-3-isocyanato-2-methyl-benzene

Introduction

CAS No. :	1261475-16-4	MDL No. :	MFCD18392235
Formula :	C8H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSXWSKMUMKTPLF-UHFFFAOYSA-N
M.W :	212.04	Pubchem ID :	65542331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.89
TPSA :	29.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0284 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0172 mg/ml ; 0.000081 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0489 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.78

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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