(9H-Fluoren-9-yl)methyl (3-bromopropyl)carbamate

Introduction

CAS No. :	186663-83-2	MDL No. :	MFCD06411708
Formula :	C18H18BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWBHEIFHCNVXPS-UHFFFAOYSA-N
M.W :	360.25	Pubchem ID :	16218514
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.27
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00809 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00729 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.12
Solubility :	0.0000273 mg/ml ; 0.0000000757 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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