Hexadecyl 3-amino-4-chlorobenzoate

Introduction

CAS No. :	143269-74-3	MDL No. :	MFCD00186289
Formula :	C23H38ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZPMUDCUMKEHSE-UHFFFAOYSA-N
M.W :	396.01	Pubchem ID :	4395990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	17
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.24
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.43
Log Po/w (XLOGP3) :	9.47
Log Po/w (WLOGP) :	7.57
Log Po/w (MLOGP) :	5.63
Log Po/w (SILICOS-IT) :	7.61
Consensus Log Po/w :	7.14

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.3
Solubility :	0.0000197 mg/ml ; 0.0000000497 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.48
Solubility :	0.0000000132 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.73
Solubility :	0.000000741 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.22

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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