4,4'-(Propane-2,2-diyl)bis(cyanatobenzene)

Introduction

CAS No. :	1156-51-0	MDL No. :	MFCD00037423
Formula :	C17H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	NCOC6H4C(CH3)2C6H4OCN	InChI Key :	AHZMUXQJTGRNHT-UHFFFAOYSA-N
M.W :	278.31	Pubchem ID :	70872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.87
TPSA :	66.04 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) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0143 mg/ml ; 0.0000515 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.00192 mg/ml ; 0.00000689 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00114 mg/ml ; 0.00000409 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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