(9H-Fluoren-9-yl)methyl (6-hydroxyhexyl)carbamate

Introduction

CAS No. :	127903-20-2	MDL No. :	MFCD00380196
Formula :	C21H25NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGXOJZUTHIGHPT-UHFFFAOYSA-N
M.W :	339.43	Pubchem ID :	2736486
Synonyms :		Chemical Name :	(9H-Fluoren-9-yl)methyl (6-hydroxyhexyl)carbamate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.98
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	3.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0314 mg/ml ; 0.0000925 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.72
Solubility :	0.00641 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000406 mg/ml ; 0.00000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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