(3R,4S)-4-(4-Fluorobenzamido)-6-(4-(oxetan-3-yl)piperazin-1-yl)chroman-3-yl methylcarbamate

Introduction

CAS No. :	1373215-15-6	MDL No. :	MFCD28502827
Formula :	C25H29FN4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDEBZCZEAVMSQF-GOTSBHOMSA-N
M.W :	484.52	Pubchem ID :	67475270
Synonyms :	Z-FL-COCHO;Compound 5	Chemical Name :	(3R,4S)-4-(4-Fluorobenzamido)-6-(4-(oxetan-3-yl)piperazin-1-yl)chroman-3-yl methylcarbamate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	132.0
TPSA :	92.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.81
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0728 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.135 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00196 mg/ml ; 0.00000406 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.75

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

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