(9H-Fluoren-9-yl)methyl 4-aminobenzylcarbamate

Introduction

CAS No. :	159790-81-5	MDL No. :	MFCD06658452
Formula :	C22H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJXNVHARJJXJOW-UHFFFAOYSA-N
M.W :	344.41	Pubchem ID :	24747814
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.68
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0102 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.92
Solubility :	0.00416 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.63
Solubility :	0.00000811 mg/ml ; 0.0000000236 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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