7-Amino-3-Cephem-4-Carboxylic Acid

Introduction

CAS No. :	36923-17-8	MDL No. :	MFCD08063340
Formula :	C7H8N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJFPBECTFIUTHB-INEUFUBQSA-N
M.W :	200.21	Pubchem ID :	11735790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.14
TPSA :	108.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	-3.11
Log Po/w (WLOGP) :	-1.18
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	-1.07
Consensus Log Po/w :	-1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.94
Solubility :	1760.0 mg/ml ; 8.79 mol/l
Class :	Highly soluble
Log S (Ali) :	1.39
Solubility :	4900.0 mg/ml ; 24.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.81
Solubility :	1300.0 mg/ml ; 6.52 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.81

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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