2,6-Diisopropylphenylisocyanate

Introduction

CAS No. :	28178-42-9	MDL No. :	MFCD00008882
Formula :	C13H17NO	Boiling Point :	-
Linear Structure Formula :	[(CH3)2CH]2C6H3NCO	InChI Key :	FEUFNKALUGDEMQ-UHFFFAOYSA-N
M.W :	203.28	Pubchem ID :	92259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.38
TPSA :	29.43 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) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.00952 mg/ml ; 0.0000468 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.000958 mg/ml ; 0.00000471 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0185 mg/ml ; 0.0000908 mol/l
Class :	Moderately 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#:	2206
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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